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CAS 109232-77-1 camellianin A molecular structure lightbox
CAS RN: 109232-77-1

camellianin A

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  • Product code: starshine_CAS109232-77-1
  • Purity/Analytical Methods: >99.0%
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109232-77-1 / [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

Camellianin A | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate | DTXSID60148851

Standard CAS: 109232-77-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
109232-77-1
Multi CAS
Yes
Molecular Formula
C29H32O15
Molecular Weight
620.600000
Exact Mass
620.174120
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)COC(=O)C)O)O)O
InChI
InChI=1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25+,26+,27+,28-,29+/m0/s1
InChIKey
RHJULGLSOARXMO-YXRGHUGASA-N
Synonyms
Camellianin A [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate DTXSID60148851 ((2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl)oxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl acetate RefChem:123103

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
16
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
15
H-bond donors
7
Molar refractivity
146.41
TPSA
235.04

LogP / Solubility

WLOGP
-0.53
MLOGP
-0.41
XLogP3
-0.8
Consensus LogP
-0.58
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
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)
-6.88

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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