CAS RN: 11079-53-1
HYPERFORIN
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250918 | 1mg, 5mg | Confirm by inquiry | Inquiry |
- Product code: starshine_CAS11079-53-1
- Purity/Analytical Methods: >99.0%
11079-53-1 / (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
Acurea | RefChem:1076155 | tetrahydrohyperforin
Basic Information
CAS
11079-53-1
Multi CAS
Yes
Molecular Formula
C35H52O4
Molecular Weight
536.800000
Exact Mass
536.386560
SMILES
CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C
InChI
InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
InChIKey
KGSZHKRKHXOAMG-HQKKAZOISA-N
Synonyms
Acurea
RefChem:1076155
tetrahydrohyperforin
SCHEMBL8168239
KGSZHKRKHXOAMG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Fraction Csp3
0.63
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
1
Molar refractivity
161.4
TPSA
71.44
LogP / Solubility
WLOGP
8.99
MLOGP
7.95
XLogP3
9.6
Consensus LogP
8.85
Log S (ESOL)
-8.11
Class (ESOL)
Insoluble
Log S (Ali)
-10.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.39
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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