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CAS 123135-05-7 Uncaric acid molecular structure lightbox
CAS RN: 123135-05-7

Uncaric acid

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Batchno.20260106 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS123135-05-7
  • Purity/Analytical Methods: >99.0%
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123135-05-7 / (1R,2R,4aS,6aR,6aS,6bR,8R,8aR,10S,12aR,14bS)-1,8,10-trihydroxy-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

Standard CAS: 123135-05-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123135-05-7
Multi CAS
No
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(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1
InChIKey
JPGOJQJBPLCRQP-HUVCIBQSSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
135.46
TPSA
97.99

LogP / Solubility

WLOGP
5.18
MLOGP
4.59
XLogP3
4.6
Consensus LogP
4.79
Log S (ESOL)
-6.06
Class (ESOL)
Insoluble
Log S (Ali)
-7.3
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)
-2.03

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

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