![CAS 136997-69-8 (2S)-5,7-Dihydroxy-2,3-dihydro-2α-[[(2R)-2β-(4-hydroxyphenyl)-3α-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydrobenzofuran]-5-yl]-8-[5-methyl-2-(1-methylethenyl)-4-hexenyl]-4H-1-benzopyran-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/136997-69-8.gif)
CAS RN: 136997-69-8
(2S)-5,7-Dihydroxy-2,3-dihydro-2α-[[(2R)-2β-(4-hydroxyphenyl)-3α-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydrobenzofuran]-5-yl]-8-[5-methyl-2-(1-methylethenyl)-4-hexenyl]-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.20251002 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS136997-69-8
- Purity/Analytical Methods: >99.0%
136997-69-8 / 2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
Basic Information
CAS
136997-69-8
Multi CAS
No
Molecular Formula
C39H38O9
Molecular Weight
650.700000
Exact Mass
650.251583
SMILES
CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC4=C(C=C3O)O[C@H]([C@@H]4C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)C(=C)C)C
InChI
InChI=1S/C39H38O9/c1-19(2)5-6-22(20(3)4)13-28-30(43)16-32(45)37-33(46)18-34(48-39(28)37)27-15-29-35(17-31(27)44)47-38(21-7-9-24(40)10-8-21)36(29)23-11-25(41)14-26(42)12-23/h5,7-12,14-17,22,34,36,38,40-45H,3,6,13,18H2,1-2,4H3
InChIKey
DBXQAEOPCKROBN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
6
Molar refractivity
179.34
TPSA
156.91
LogP / Solubility
WLOGP
7.98
MLOGP
7.08
XLogP3
8.1
Consensus LogP
7.72
Log S (ESOL)
-8.75
Class (ESOL)
Insoluble
Log S (Ali)
-10.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.48
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)
-1.02
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
7.5
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