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CAS 121072-40-0 3-O-cis-p-Coumaroyltormentic acid molecular structure lightbox
CAS RN: 121072-40-0

3-O-cis-p-Coumaroyltormentic acid

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  • Product code: starshine_CAS121072-40-0
  • Purity/Analytical Methods: >99.0%
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121072-40-0 / (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3-O-cis-p-coumaroyltormentic acid

Standard CAS: 121072-40-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
121072-40-0
Multi CAS
Yes
Molecular Formula
C39H54O7
Molecular Weight
634.800000
Exact Mass
634.386954
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10+
InChIKey
BZORLJPADUHVJE-XNTDXEJSSA-N
Synonyms
3-O-cis-p-coumaroyltormentic acid

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
176.48
TPSA
124.29

LogP / Solubility

WLOGP
7.15
MLOGP
6.34
XLogP3
7.3
Consensus LogP
6.93
Log S (ESOL)
-8.11
Class (ESOL)
Insoluble
Log S (Ali)
-9.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.2
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
Yes
Log Kp (skin permeation)
-1.52

Drug-likeness / Medicinal Chemistry

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

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