CAS RN: 133740-25-7
platanoside
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251203 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS133740-25-7
- Purity/Analytical Methods: >99.0%
133740-25-7 / [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Basic Information
CAS
133740-25-7
Multi CAS
No
Molecular Formula
C39H32O14
Molecular Weight
724.700000
Exact Mass
724.179206
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O
InChI
InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7+/t20-,33-,36+,38+,39-/m0/s1
InChIKey
HKZIBACORRUGAC-FIFPDCARSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
28
Fraction Csp3
0.15
Rotatable bonds
9
H-bond acceptors
14
H-bond donors
6
Molar refractivity
187.93
TPSA
222.65
LogP / Solubility
WLOGP
4.72
MLOGP
4.22
XLogP3
5.8
Consensus LogP
4.91
Log S (ESOL)
-7.11
Class (ESOL)
Insoluble
Log S (Ali)
-8.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
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)
-3.79
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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