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CAS 114482-86-9 Baicalin-7-diglucoside molecular structure lightbox
CAS RN: 114482-86-9

Baicalin-7-diglucoside

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  • Product code: starshine_CAS114482-86-9
  • Purity/Analytical Methods: >99.0%
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114482-86-9 / 5,6-dihydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Baicalein 7-O-diglucoside | DTXSID501312120 | RefChem:560878

Standard CAS: 114482-86-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114482-86-9
Multi CAS
Yes
Molecular Formula
C27H30O15
Molecular Weight
594.500000
Exact Mass
594.158470
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O15/c28-8-15-19(31)22(34)24(36)26(41-15)38-9-16-20(32)23(35)25(37)27(42-16)40-14-7-13-17(21(33)18(14)30)11(29)6-12(39-13)10-4-2-1-3-5-10/h1-7,15-16,19-20,22-28,30-37H,8-9H2/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
HAYLVXFWJCKKDW-IJTBWITGSA-N
Synonyms
Baicalein 7-O-diglucoside DTXSID501312120 RefChem:560878 DTXCID701741927 Oroxin B

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
15
H-bond donors
9
Molar refractivity
138.28
TPSA
249.2

LogP / Solubility

WLOGP
-2.13
MLOGP
-1.82
XLogP3
-1.3
Consensus LogP
-1.75
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-7.86

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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