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CAS 104055-80-3 3′,5′-Diprenylgenistein molecular structure lightbox
CAS RN: 104055-80-3

3′,5′-Diprenylgenistein

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250709 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS104055-80-3
  • Purity/Analytical Methods: >99.0%
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104055-80-3 / 5,7-dihydroxy-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]chromen-4-one

3',5'-Diprenylgenistein | 5,7-dihydroxy-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]chromen-4-one | 5,7,4'-Trihydroxy-3',5'-diprenylisoflavone

Standard CAS: 104055-80-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104055-80-3
Multi CAS
Yes
Molecular Formula
C25H26O5
Molecular Weight
406.500000
Exact Mass
406.178024
SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2=COC3=CC(=CC(=C3C2=O)O)O)C
InChI
InChI=1S/C25H26O5/c1-14(2)5-7-16-9-18(10-17(24(16)28)8-6-15(3)4)20-13-30-22-12-19(26)11-21(27)23(22)25(20)29/h5-6,9-13,26-28H,7-8H2,1-4H3
InChIKey
BGFLPCCZHOCCKB-UHFFFAOYSA-N
Synonyms
3',5'-Diprenylgenistein 5,7-dihydroxy-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]chromen-4-one 5,7,4'-Trihydroxy-3',5'-diprenylisoflavone 5,7-dihydroxy-3-(4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl)chromen-4-one RefChem:90261

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
119.18
TPSA
90.9

LogP / Solubility

WLOGP
5.59
MLOGP
4.95
XLogP3
6.5
Consensus LogP
5.68
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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