![CAS 136997-68-7 (2S)-5,7-Dihydroxy-2,3-dihydro-2α-[[(2R)-2β-(4-hydroxyphenyl)-3α-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydrobenzofuran]-5-yl]-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/136997-68-7.gif)
CAS RN: 136997-68-7
(2S)-5,7-Dihydroxy-2,3-dihydro-2α-[[(2R)-2β-(4-hydroxyphenyl)-3α-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydrobenzofuran]-5-yl]-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250121 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS136997-68-7
- Purity/Analytical Methods: >99.0%
136997-68-7 / (2S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Basic Information
CAS
136997-68-7
Multi CAS
No
Molecular Formula
C34H30O9
Molecular Weight
582.600000
Exact Mass
582.188983
SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC4=C(C=C3O)O[C@H]([C@@H]4C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)C
InChI
InChI=1S/C34H30O9/c1-16(2)3-8-22-25(38)13-27(40)32-28(41)15-29(43-34(22)32)23-12-24-30(14-26(23)39)42-33(17-4-6-19(35)7-5-17)31(24)18-9-20(36)11-21(37)10-18/h3-7,9-14,29,31,33,35-40H,8,15H2,1-2H3/t29-,31+,33-/m0/s1
InChIKey
LERWTIGGXDMTNB-VLDRXUDMSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
24
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
6
Molar refractivity
156.42
TPSA
156.91
LogP / Solubility
WLOGP
6.4
MLOGP
5.68
XLogP3
6.2
Consensus LogP
6.09
Log S (ESOL)
-7.57
Class (ESOL)
Insoluble
Log S (Ali)
-8.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.73
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
7
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