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CAS 231280-71-0 Mudanpioside H molecular structure lightbox
CAS RN: 231280-71-0

Mudanpioside H

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  • Product code: starshine_CAS231280-71-0
  • Purity/Analytical Methods: >99.0%
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231280-71-0 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3R,5R,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate

Standard CAS: 231280-71-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
231280-71-0
Multi CAS
No
Molecular Formula
C30H32O14
Molecular Weight
616.600000
Exact Mass
616.179206
SMILES
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=C(C=C7)O)O)O)O)O
InChI
InChI=1S/C30H32O14/c1-27-12-29(38)19-10-30(27,28(19,26(43-27)44-29)13-40-24(37)15-4-8-17(32)9-5-15)42-25-22(35)21(34)20(33)18(41-25)11-39-23(36)14-2-6-16(31)7-3-14/h2-9,18-22,25-26,31-35,38H,10-13H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1
InChIKey
ICDRIPCQQSUIDZ-HRCYFWENSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
6
Molar refractivity
141.75
TPSA
210.9

LogP / Solubility

WLOGP
-0.08
MLOGP
-0.02
Consensus LogP
-0.03
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
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)
-6.54

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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