![CAS 102390-91-0 4H-1-Benzopyran-4-one,3-(4-methoxyphenyl)-7-[(6-O-b-D-xylopyranosyl-b-D-glucopyranosyl)oxy]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/102390-91-0.gif)
CAS RN: 102390-91-0
4H-1-Benzopyran-4-one,3-(4-methoxyphenyl)-7-[(6-O-b-D-xylopyranosyl-b-D-glucopyranosyl)oxy]-
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS102390-91-0
- Purity/Analytical Methods: >99.0%
102390-91-0 / 3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
RefChem:1092750 | Npc158558 | Kushenol O
Basic Information
CAS
102390-91-0
Multi CAS
Yes
Molecular Formula
C27H30O13
Molecular Weight
562.500000
Exact Mass
562.168641
SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO[C@H]5C([C@H]([C@@H](CO5)O)O)O)O)O)O
InChI
InChI=1S/C27H30O13/c1-35-13-4-2-12(3-5-13)16-9-36-18-8-14(6-7-15(18)20(16)29)39-27-25(34)23(32)22(31)19(40-27)11-38-26-24(33)21(30)17(28)10-37-26/h2-9,17,19,21-28,30-34H,10-11H2,1H3/t17-,19?,21+,22-,23+,24?,25?,26+,27-/m1/s1
InChIKey
YKLQOTMQENGJJX-MDTXFADZSA-N
Synonyms
RefChem:1092750
Npc158558
Kushenol O
Formononetin 7-O-xylosyl-(1->6)-glucoside
3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
6
Molar refractivity
135.49
TPSA
197.74
LogP / Solubility
WLOGP
-0.89
MLOGP
-0.74
XLogP3
-1.1
Consensus LogP
-0.91
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-6.78
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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