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CAS 146100-02-9 Macranthoside B molecular structure lightbox
CAS RN: 146100-02-9

Macranthoside B

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250710 10mg In stock Shanghai Inquiry
Batchno.20250526 25mg In stock Shanghai Inquiry
Batchno.20250224 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS146100-02-9
  • Purity/Analytical Methods: >99.0%
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146100-02-9 / (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 146100-02-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
146100-02-9
Multi CAS
No
Molecular Formula
C53H86O22
Molecular Weight
1075.200000
Exact Mass
1074.561074
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
InChI
InChI=1S/C53H86O22/c1-23-32(58)41(74-44-38(64)36(62)40(28(20-55)71-44)73-43-37(63)35(61)34(60)27(19-54)70-43)39(65)45(69-23)75-42-33(59)26(57)21-68-46(42)72-31-11-12-49(4)29(50(31,5)22-56)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,47(66)67)17-15-51(24,52)6/h8,23,25-46,54-65H,9-22H2,1-7H3,(H,66,67)/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
InChIKey
KPDVIKCSTOVVEA-KZFFKTSUSA-N

Computed Properties

Structural Parameters

Heavy atom count
75
Fraction Csp3
0.94
Rotatable bonds
12
H-bond acceptors
21
H-bond donors
13
Molar refractivity
257.21
TPSA
353.9

LogP / Solubility

WLOGP
-0.83
MLOGP
-0.63
XLogP3
-0.1
Consensus LogP
-0.52
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
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)
-9.87

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

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