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CAS 81910-37-4 3β,7β,19-Trihydroxy-25-methoxycucurbita-5,23-diene 7-O-glucoside molecular structure lightbox
CAS RN: 81910-37-4

3β,7β,19-Trihydroxy-25-methoxycucurbita-5,23-diene 7-O-glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260508 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS81910-37-4
  • Purity/Analytical Methods: >99.0%
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81910-37-4 / 2-[[3-hydroxy-9-(hydroxymethyl)-17-(6-methoxy-6-methylhept-4-en-2-yl)-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 81910-37-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81910-37-4
Multi CAS
Yes
Molecular Formula
C37H62O9
Molecular Weight
650.900000
Exact Mass
650.439384
InChI
InChI=1S/C37H62O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-36(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)34(24,4)5)37(31,20-39)17-16-35(22,36)6/h9,14,18,21-23,25-32,38-43H,10-13,15-17,19-20H2,1-8H3/b14-9+
InChIKey
SWLUIGLHVJVABQ-NTEUORMPSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.89
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
6
Molar refractivity
174.42
TPSA
149.07

LogP / Solubility

WLOGP
3.73
MLOGP
3.33
XLogP3
3.8
Consensus LogP
3.62
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.06
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)
-4.04

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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