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CAS 65586-25-6 Ophiopogonin C molecular structure lightbox
CAS RN: 65586-25-6

Ophiopogonin C

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65586-25-6 / [3,5-dihydroxy-2-[5-hydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxan-4-yl] acetate

Standard CAS: 65586-25-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
65586-25-6
Multi CAS
Yes
Molecular Formula
C46H72O17
Molecular Weight
897.100000
Exact Mass
896.476951
InChI
InChI=1S/C44H70O16.C2H4O2/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39;1-2(3)4/h7,18-21,23-41,45-52H,8-17H2,1-6H3;1H3,(H,3,4)/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-;/m1./s1
InChIKey
FUVOCASXULVHFF-VFOULCERSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Fraction Csp3
0.93
Rotatable bonds
7
H-bond acceptors
17
H-bond donors
7
Molar refractivity
217.71
TPSA
241.75

LogP / Solubility

WLOGP
1.42
MLOGP
1.34
XLogP3
1.6
Consensus LogP
1.45
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.51
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
No
Log Kp (skin permeation)
-7.18

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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