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CAS 149998-39-0 GeloMuloside B molecular structure lightbox
CAS RN: 149998-39-0

GeloMuloside B

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2 package records0 with current stock2 grade groups
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Batchno.20250407 5mg Out of stock 30 business days Inquiry
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Batchno.20251113 5mg Out of stock Inquiry
  • Product code: starshine_CAS149998-39-0
  • Purity/Analytical Methods: >99.0%
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149998-39-0 / 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

Standard CAS: 149998-39-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149998-39-0
Multi CAS
No
Molecular Formula
C28H32O15
Molecular Weight
608.500000
Exact Mass
608.174120
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O
InChI
InChI=1S/C28H32O15/c1-37-12-5-3-11(4-6-12)15-7-13(30)19-16(40-15)8-17(38-2)25(22(19)34)42-28-26(23(35)21(33)18(9-29)41-28)43-27-24(36)20(32)14(31)10-39-27/h3-8,14,18,20-21,23-24,26-29,31-36H,9-10H2,1-2H3/t14-,18-,20+,21-,23+,24-,26-,27+,28+/m1/s1
InChIKey
FLNGHKQBVLFAGJ-IIYXSDHHSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
16
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
7
Molar refractivity
143.71
TPSA
227.2

LogP / Solubility

WLOGP
-1.18
MLOGP
-0.99
XLogP3
-0.4
Consensus LogP
-0.86
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly 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)
-7.27

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5

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