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CAS 2292159-89-6 Bletilloside A molecular structure lightbox
CAS RN: 2292159-89-6

Bletilloside A

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  • Product code: starshine_CAS2292159-89-6
  • Purity/Analytical Methods: >99.0%
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2292159-89-6 / [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

Standard CAS: 2292159-89-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2292159-89-6
Multi CAS
No
Molecular Formula
C29H36O15
Molecular Weight
624.600000
Exact Mass
624.205420
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C29H36O15/c1-39-18-10-14(4-8-17(18)42-29-27(38)25(36)23(34)20(12-31)44-29)5-9-21(32)40-13-15-2-6-16(7-3-15)41-28-26(37)24(35)22(33)19(11-30)43-28/h2-10,19-20,22-31,33-38H,11-13H2,1H3/b9-5+/t19-,20-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1
InChIKey
OHEHXCOAADLDFL-JMTVWKGYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
11
H-bond acceptors
15
H-bond donors
8
Molar refractivity
147.06
TPSA
234.29

LogP / Solubility

WLOGP
-2.19
MLOGP
-1.88
XLogP3
-0.7
Consensus LogP
-1.59
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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)
-8.09

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
9.5

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