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CAS 79955-41-2 Quivic acid 3-O-beta-D-glucoside molecular structure lightbox
CAS RN: 79955-41-2

Quivic acid 3-O-beta-D-glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250222 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS79955-41-2
  • Purity/Analytical Methods: >99.0%
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79955-41-2 / 1,2,6b,9,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

Standard CAS: 79955-41-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79955-41-2
Multi CAS
Yes
Molecular Formula
C36H56O10
Molecular Weight
648.800000
Exact Mass
648.387348
InChI
InChI=1S/C36H56O10/c1-18-9-14-35(30(41)42)15-16-36(31(43)44)20(25(35)19(18)2)7-8-23-33(5)12-11-24(32(3,4)22(33)10-13-34(23,36)6)46-29-28(40)27(39)26(38)21(17-37)45-29/h7,18-19,21-29,37-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1
InChIKey
AXNXSFBKZQIMPF-ZZZTYRQWSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.89
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
6
Molar refractivity
167.21
TPSA
173.98

LogP / Solubility

WLOGP
3.98
MLOGP
3.55
XLogP3
4.3
Consensus LogP
3.94
Log S (ESOL)
-6.04
Class (ESOL)
Insoluble
Log S (Ali)
-7.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
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)
-3.85

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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