![CAS 765316-44-7 Heraclenol 3′-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/765316-44-7.gif)
CAS RN: 765316-44-7
Heraclenol 3′-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside]
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250503 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS765316-44-7
- Purity/Analytical Methods: >99.0%
765316-44-7 / 9-[(2R)-3-[(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-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
Basic Information
CAS
765316-44-7
Multi CAS
Yes
Molecular Formula
C27H34O15
Molecular Weight
598.500000
Exact Mass
598.189770
InChI
InChI=1S/C27H34O15/c1-26(2,15(29)9-37-22-20-13(5-6-36-20)7-12-3-4-16(30)41-21(12)22)42-24-19(33)18(32)17(31)14(40-24)8-38-25-23(34)27(35,10-28)11-39-25/h3-7,14-15,17-19,23-25,28-29,31-35H,8-11H2,1-2H3/t14-,15-,17-,18+,19-,23+,24+,25-,27-/m1/s1
InChIKey
AGQARHVGJIEPHM-PMTISCEQSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
13
Fraction Csp3
0.59
Rotatable bonds
10
H-bond acceptors
15
H-bond donors
7
Molar refractivity
139.34
TPSA
231.11
LogP / Solubility
WLOGP
-1.66
MLOGP
-1.41
XLogP3
-1.8
Consensus LogP
-1.62
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly 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)
-7.55
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
9.5
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