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CAS 262350-52-7 Mudanpioside J molecular structure lightbox
CAS RN: 262350-52-7

Mudanpioside J

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  • Product code: starshine_CAS262350-52-7
  • Purity/Analytical Methods: >99.0%
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262350-52-7 / [(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

Standard CAS: 262350-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
262350-52-7
Multi CAS
No
Molecular Formula
C31H34O14
Molecular Weight
630.600000
Exact Mass
630.194856
SMILES
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C=C7)O)OC)O)O)O)O
InChI
InChI=1S/C31H34O14/c1-28-13-30(38)20-11-31(28,29(20,27(44-28)45-30)14-41-24(36)15-6-4-3-5-7-15)43-26-23(35)22(34)21(33)19(42-26)12-40-25(37)16-8-9-17(32)18(10-16)39-2/h3-10,19-23,26-27,32-35,38H,11-14H2,1-2H3/t19-,20-,21-,22+,23-,26+,27-,28+,29+,30-,31+/m1/s1
InChIKey
WQDKJKKWQBBKSZ-DYMNNOMASA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
9
H-bond acceptors
14
H-bond donors
5
Molar refractivity
146.63
TPSA
199.9

LogP / Solubility

WLOGP
0.22
MLOGP
0.25
XLogP3
0.3
Consensus LogP
0.26
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
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)
-6.41

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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