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CAS 102115-79-7 PROTOGRACELLIN molecular structure lightbox
CAS RN: 102115-79-7

PROTOGRACELLIN

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260503 100mg In stock Shenzhen Inquiry
Batchno.20250120 10mg In stock Shanghai Inquiry
Batchno.20251205 1g Out of stock Inquiry
Batchno.20260105 250mg In stock Shenzhen Inquiry
Batchno.20260331 25mg In stock Shanghai Inquiry
Batchno.20250731 50mg In stock Shenzhen Inquiry
  • Product code: starshine_CAS102115-79-7
  • Purity/Analytical Methods: >99.0%
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102115-79-7 / (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Pseudoprotodioscin | Oligofurostanoside A | CB4XAC5WHS

Standard CAS: 102115-79-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102115-79-7
Multi CAS
Yes
Molecular Formula
C51H82O21
Molecular Weight
1031.200000
Exact Mass
1030.534860
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@H]7C(=C(O8)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)O
InChI
InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25+,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1
InChIKey
MDCUMTGKKLOMCW-XNVNDPJESA-N
Synonyms
Pseudoprotodioscin Oligofurostanoside A CB4XAC5WHS DTXSID101315996 (3.BETA.,25R)-26-(.BETA.-D-GLUCOPYRANOSYLOXY)FUROSTA-5,20(22)-DIEN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4))-.BETA.-D-GLUCOPYRANOSIDE

Computed Properties

Structural Parameters

Heavy atom count
72
Fraction Csp3
0.92
Rotatable bonds
14
H-bond acceptors
21
H-bond donors
12
Molar refractivity
247.35
TPSA
325.83

LogP / Solubility

WLOGP
-1.03
MLOGP
-0.81
XLogP3
-1
Consensus LogP
-0.95
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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