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CAS 107870-05-3 Quivin molecular structure lightbox
CAS RN: 107870-05-3

Quivin

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Batchno.20250223 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS107870-05-3
  • Purity/Analytical Methods: >99.0%
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107870-05-3 / (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

Quivin | Quinovic acid 3-O-rhamnoside | DCA51673

Standard CAS: 107870-05-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
107870-05-3
Multi CAS
Yes
Molecular Formula
C36H56O9
Molecular Weight
632.800000
Exact Mass
632.392433
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O
InChI
InChI=1S/C36H56O9/c1-18-10-15-35(30(40)41)16-17-36(31(42)43)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)45-29-28(39)27(38)26(37)20(3)44-29/h8,18-20,22-29,37-39H,9-17H2,1-7H3,(H,40,41)(H,42,43)/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1
InChIKey
PUOQHFWXBKTHST-DLCGLXBKSA-N
Synonyms
Quivin Quinovic acid 3-O-rhamnoside DCA51673

Computed Properties

Structural Parameters

Heavy atom count
45
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
5
Molar refractivity
165.79
TPSA
153.75

LogP / Solubility

WLOGP
5.01
MLOGP
4.46
XLogP3
4.8
Consensus LogP
4.76
Log S (ESOL)
-6.65
Class (ESOL)
Insoluble
Log S (Ali)
-8.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.41
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)
-3.03

Drug-likeness / Medicinal Chemistry

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

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