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CAS 100187-66-4 4H-1-Benzopyran-4-one,2-[2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-3-(3-methyl-2-buten-1-yl)- molecular structure lightbox
CAS RN: 100187-66-4

4H-1-Benzopyran-4-one,2-[2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-3-(3-methyl-2-buten-1-yl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251027 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS100187-66-4
  • Purity/Analytical Methods: >99.0%
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100187-66-4 / 2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one

Kuwanon T | 2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one | 2-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one

Standard CAS: 100187-66-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100187-66-4
Multi CAS
No
Molecular Formula
C25H26O6
Molecular Weight
422.500000
Exact Mass
422.172939
SMILES
CC(=CCC1=C(C=CC(=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)O)C
InChI
InChI=1S/C25H26O6/c1-13(2)5-7-16-19(27)10-9-17(23(16)29)25-18(8-6-14(3)4)24(30)22-20(28)11-15(26)12-21(22)31-25/h5-6,9-12,26-29H,7-8H2,1-4H3
InChIKey
KATQHJZHAFCFAQ-UHFFFAOYSA-N
Synonyms
Kuwanon T 2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one 2-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one RefChem:151574 orb1942796

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
120.85
TPSA
111.13

LogP / Solubility

WLOGP
5.3
MLOGP
4.69
XLogP3
5.5
Consensus LogP
5.16
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
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)
-1.53

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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