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CAS RN: 102490-65-3
Kushenol N
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS102490-65-3
- Purity/Analytical Methods: >99.0%
102490-65-3 / (2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
RefChem:1093054 | Npc301322 | NSC668937
Basic Information
CAS
102490-65-3
Multi CAS
Yes
Molecular Formula
C26H30O7
Molecular Weight
454.500000
Exact Mass
454.199153
SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)[C@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
InChI
InChI=1S/C26H30O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,24,26-29,31H,3,7,10H2,1-2,4-5H3/t15-,24-,26-/m1/s1
InChIKey
QKEDJCCCNZWOBS-BZBXLLDXSA-N
Synonyms
RefChem:1093054
Npc301322
NSC668937
2-(2,4-Dihydroxyphenyl)-3,7-dihydroxy-8-(2-isopropenyl-5-methyl-4-hexenyl)-5-methoxy-2,3-dihydro-4H-chromen-4-one
DTXSID50327597
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
4
Molar refractivity
124.19
TPSA
116.45
LogP / Solubility
WLOGP
4.58
MLOGP
4.06
XLogP3
5
Consensus LogP
4.55
Log S (ESOL)
-5.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.26
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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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