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CAS 193605-07-1 Terrestrosin K molecular structure lightbox
CAS RN: 193605-07-1

Terrestrosin K

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Batchno.20250303 10mg Out of stock Inquiry
  • Product code: starshine_CAS193605-07-1
  • Purity/Analytical Methods: >99.0%
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193605-07-1 / (1R,2S,4S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]icos-6-en-10-one

Standard CAS: 193605-07-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
193605-07-1
Multi CAS
No
Molecular Formula
C51H82O24
Molecular Weight
1079.200000
Exact Mass
1078.519603
SMILES
CC1=C(O[C@@H]2[C@H]1[C@@]3([C@@H](C2)[C@@H]4CC[C@H]5C[C@H](CC[C@@]5([C@H]4CC3=O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)C)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
InChI
InChI=1S/C51H82O24/c1-19(18-67-46-41(64)37(60)34(57)28(14-52)70-46)5-8-26-20(2)33-27(69-26)12-25-23-7-6-21-11-22(9-10-50(21,3)24(23)13-32(56)51(25,33)4)68-47-43(66)40(63)44(31(17-55)73-47)74-49-45(39(62)36(59)30(16-54)72-49)75-48-42(65)38(61)35(58)29(15-53)71-48/h19,21-25,27-31,33-49,52-55,57-66H,5-18H2,1-4H3/t19-,21+,22+,23-,24+,25+,27+,28-,29-,30-,31-,33+,34-,35+,36-,37+,38+,39+,40-,41-,42-,43-,44+,45-,46-,47-,48+,49+,50+,51-/m1/s1
InChIKey
TVRRDUXJKROMDX-CXLJPAHDSA-N

Computed Properties

Structural Parameters

Heavy atom count
75
Fraction Csp3
0.94
Rotatable bonds
16
H-bond acceptors
24
H-bond donors
14
Molar refractivity
250.59
TPSA
383.36

LogP / Solubility

WLOGP
-3.83
MLOGP
-3.26
XLogP3
-2.9
Consensus LogP
-3.33
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble

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)
-12.02

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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