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CAS 1432063-35-8 8-IsoMulberrin hydrate molecular structure lightbox
CAS RN: 1432063-35-8

8-IsoMulberrin hydrate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250808 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1432063-35-8
  • Purity/Analytical Methods: >99.0%
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1432063-35-8 / 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one

Standard CAS: 1432063-35-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1432063-35-8
Multi CAS
No
Molecular Formula
C25H28O7
Molecular Weight
440.500000
Exact Mass
440.183503
SMILES
CC1(CCC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=C(C=C(C=C4)O)O)O)C
InChI
InChI=1S/C25H28O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,11-12,26-28,30H,7-10H2,1-4H3
InChIKey
XOPGVHYWKLCGJA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
120.56
TPSA
120.36

LogP / Solubility

WLOGP
4.38
MLOGP
3.89
XLogP3
4.2
Consensus LogP
4.16
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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