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CAS 99217-70-6 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one molecular structure lightbox
CAS RN: 99217-70-6

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one

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Batchno.20260318 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS99217-70-6
  • Purity/Analytical Methods: >99.0%
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99217-70-6 / 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one

Standard CAS: 99217-70-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99217-70-6
Multi CAS
Yes
Molecular Formula
C26H28O7
Molecular Weight
452.500000
Exact Mass
452.183503
InChI
InChI=1S/C26H28O7/c1-13(2)6-9-16-21(29)17(10-7-14(3)4)25-20(22(16)30)23(31)26(32-5)24(33-25)15-8-11-18(27)19(28)12-15/h6-8,11-12,27-30H,9-10H2,1-5H3
InChIKey
WKVKAWWZXXTJEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
4
Molar refractivity
127.4
TPSA
120.36

LogP / Solubility

WLOGP
5.31
MLOGP
4.7
XLogP3
6.3
Consensus LogP
5.44
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.73
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)
-1.71

Drug-likeness / Medicinal Chemistry

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

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