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CAS 20188-85-6 Ombuoside molecular structure lightbox
CAS RN: 20188-85-6

Ombuoside

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  • Product code: starshine_CAS20188-85-6
  • Purity/Analytical Methods: >99.0%
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20188-85-6 / 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Standard CAS: 20188-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20188-85-6
Multi CAS
No
Molecular Formula
C29H34O16
Molecular Weight
638.600000
Exact Mass
638.184685
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O
InChI
InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(44-17)45-27-21(34)18-14(31)7-12(39-2)8-16(18)43-26(27)11-4-5-15(40-3)13(30)6-11/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1
InChIKey
VVSFMIXQNYRGMG-BDAFLREQSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
16
Fraction Csp3
0.48
Rotatable bonds
8
H-bond acceptors
16
H-bond donors
8
Molar refractivity
149.97
TPSA
247.43

LogP / Solubility

WLOGP
-1.08
MLOGP
-0.9
XLogP3
-0.6
Consensus LogP
-0.86
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.87
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)
-7.38

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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