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CAS 103974-74-9 Esculentic acid molecular structure lightbox
CAS RN: 103974-74-9

Esculentic acid

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Batchno.20250131 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS103974-74-9
  • Purity/Analytical Methods: >99.0%
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103974-74-9 / (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-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

10,11-dihydroxy-9-(hydroxymethyl)-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 | RefChem:1057183 | Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, (2alpha,3beta,4beta)-

Standard CAS: 103974-74-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103974-74-9
Multi CAS
Yes
Molecular Formula
C30H48O5
Molecular Weight
488.700000
Exact Mass
488.350175
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)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24-,26+,27+,28-,29-,30+/m1/s1
InChIKey
JXSVIVRDWWRQRT-SVOQGVCWSA-N
Synonyms
10,11-dihydroxy-9-(hydroxymethyl)-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 RefChem:1057183 Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, (2alpha,3beta,4beta)- Esculentic acid (Diplazium) 2alpha,23-Dihydroxyursolic acid

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
135.41
TPSA
97.99

LogP / Solubility

WLOGP
5.03
MLOGP
4.46
XLogP3
5.7
Consensus LogP
5.06
Log S (ESOL)
-5.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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