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CAS RN: 108044-05-9
Ambocin
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.20260106 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS108044-05-9
- Purity/Analytical Methods: >99.0%
108044-05-9 / 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
Ambocin | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one | 7-((2S,3R,4S,5S,6R)-6-(((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
Basic Information
CAS
108044-05-9
Multi CAS
Yes
Molecular Formula
C26H28O14
Molecular Weight
564.500000
Exact Mass
564.147906
SMILES
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O
InChI
InChI=1S/C26H28O14/c27-9-26(35)10-38-25(23(26)34)37-8-17-20(31)21(32)22(33)24(40-17)39-13-5-15(29)18-16(6-13)36-7-14(19(18)30)11-1-3-12(28)4-2-11/h1-7,17,20-25,27-29,31-35H,8-10H2/t17-,20-,21+,22-,23+,24-,25-,26-/m1/s1
InChIKey
UXJMURXRQMFKJC-JEQMPJCPSA-N
Synonyms
Ambocin
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
7-((2S,3R,4S,5S,6R)-6-(((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
RefChem:1076628
Genistein 7-O-apiosyl-(1->6)-glucoside
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
16
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
8
Molar refractivity
132.29
TPSA
228.97
LogP / Solubility
WLOGP
-1.49
MLOGP
-1.26
XLogP3
-0.9
Consensus LogP
-1.22
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.22
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9
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