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CAS 1014974-98-1 No molecular structure lightbox
CAS RN: 1014974-98-1

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  • Product code: starshine_CAS1014974-98-1
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1014974-98-1 / [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

5''-O-Syringoylkelampayoside A | beta-D-Glucopyranoside, 3,4,5-trimethoxyphenyl 6-O-[5-O-(4-hydroxy-3,5-dimethoxybenzoyl)-D-apio-beta-D-furanosyl]- | [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Standard CAS: 1014974-98-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1014974-98-1
Multi CAS
Yes
Molecular Formula
C29H38O17
Molecular Weight
658.600000
Exact Mass
658.210900
SMILES
COC1=CC(=CC(=C1O)OC)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=CC(=C(C(=C4)OC)OC)OC)O)O)O)O
InChI
InChI=1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)30)26(35)43-11-29(36)12-44-28(25(29)34)42-10-19-21(31)22(32)23(33)27(46-19)45-14-8-17(39-3)24(41-5)18(9-14)40-4/h6-9,19,21-23,25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,23-,25+,27-,28-,29-/m1/s1
InChIKey
JXFLXUHEPVEMKK-UTDQSPDHSA-N
Synonyms
5''-O-Syringoylkelampayoside A beta-D-Glucopyranoside, 3,4,5-trimethoxyphenyl 6-O-[5-O-(4-hydroxy-3,5-dimethoxybenzoyl)-D-apio-beta-D-furanosyl]- [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate orb1683421 CHEMBL1076765

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
13
H-bond acceptors
17
H-bond donors
6
Molar refractivity
151.55
TPSA
230.75

LogP / Solubility

WLOGP
-1.06
MLOGP
-0.87
XLogP3
-0.8
Consensus LogP
-0.91
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

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)
-7.49

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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