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CAS 85700-46-5 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)-8-((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)-4H-chromen-4-one molecular structure lightbox
CAS RN: 85700-46-5

5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)-8-((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)-4H-chromen-4-one

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85700-46-5 / 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

Apigenin-6-C-|A-D-xylopyranosyl-8-C-|A-L-arabinopyranoside | APIGENIN-6-C-BETA-D-XYLOPYRANOSYL-8-C-ALPHA-L-ARABINOPYRANOSIDE | orb1941785

Standard CAS: 85700-46-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85700-46-5
Multi CAS
Yes
Molecular Formula
C25H26O13
Molecular Weight
534.500000
Exact Mass
534.137341
SMILES
C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(CO5)O)O)O)O)O)O)O
InChI
InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2/t11-,12+,17+,18+,21-,22-,24+,25+/m1/s1
InChIKey
LDVNKZYMYPZDAI-MMIBADOTSA-N
Synonyms
Apigenin-6-C-|A-D-xylopyranosyl-8-C-|A-L-arabinopyranoside APIGENIN-6-C-BETA-D-XYLOPYRANOSYL-8-C-ALPHA-L-ARABINOPYRANOSIDE orb1941785 LMPK12110204 T82985

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
16
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
13
H-bond donors
9
Molar refractivity
126.34
TPSA
230.74

LogP / Solubility

WLOGP
-1.12
MLOGP
-0.94
XLogP3
-2.1
Consensus LogP
-1.39
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately 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)
-6.77

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9

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