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CAS 143773-52-8 3-O-CouMaroylasiatic acid molecular structure lightbox
CAS RN: 143773-52-8

3-O-CouMaroylasiatic acid

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Batchno.20260308 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS143773-52-8
  • Purity/Analytical Methods: >99.0%
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143773-52-8 / (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Standard CAS: 143773-52-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143773-52-8
Multi CAS
No
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]([C@@]5(C)CO)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C39H54O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(42)33(36(4,22-40)29(35)16-17-38(30,37)6)46-31(43)14-9-25-7-10-26(41)11-8-25/h7-12,14,23-24,28-30,32-33,40-42H,13,15-22H2,1-6H3,(H,44,45)/b14-9+/t23-,24+,28-,29-,30-,32+,33+,35+,36+,37-,38-,39+/m1/s1
InChIKey
WKVZBLIEJQJTCN-KJVBOBAHSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
176.43
TPSA
124.29

LogP / Solubility

WLOGP
7
MLOGP
6.21
XLogP3
7.5
Consensus LogP
6.9
Log S (ESOL)
-7.95
Class (ESOL)
Insoluble
Log S (Ali)
-9.82
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)
-1.62

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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