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CAS 102919-76-6 Scutellaric acid molecular structure lightbox
CAS RN: 102919-76-6

Scutellaric acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250123 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS102919-76-6
  • Purity/Analytical Methods: >99.0%
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102919-76-6 / (4aS,6aR,6aS,6bR,8aR,9S,10R,12aR,14bS)-10-hydroxy-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

DTXSID90908122 | AKOS032948619 | 3,23-Dihydroxyolean-12-en-28-oic acid

Standard CAS: 102919-76-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102919-76-6
Multi CAS
Yes
Molecular Formula
C30H48O4
Molecular Weight
472.700000
Exact Mass
472.355260
SMILES
C[C@]12CC[C@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O
InChI
InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23+,26-,27+,28+,29+,30-/m0/s1
InChIKey
PGOYMURMZNDHNS-JZLUYQONSA-N
Synonyms
DTXSID90908122 AKOS032948619 3,23-Dihydroxyolean-12-en-28-oic acid F92761 (5xi)-3alpha,24-Dihydroxy-18alpha-olean-12-en-28-oic acid

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
134.09
TPSA
77.76

LogP / Solubility

WLOGP
6.21
MLOGP
5.49
XLogP3
6.8
Consensus LogP
6.17
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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