CAS RN: 1015171-69-3
Methyl salvionolate A
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260530 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1015171-69-3
- Purity/Analytical Methods: >99.0%
1015171-69-3 / methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoate
Methyl salvionolate A | methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoate | methyl salvianolate A
Basic Information
CAS
1015171-69-3
Multi CAS
Yes
Molecular Formula
C27H24O10
Molecular Weight
508.500000
Exact Mass
508.136947
SMILES
COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C27H24O10/c1-36-27(35)24(14-16-4-9-20(29)23(32)13-16)37-25(33)11-6-17-5-10-21(30)26(34)18(17)7-2-15-3-8-19(28)22(31)12-15/h2-13,24,28-32,34H,14H2,1H3/b7-2+,11-6+/t24-/m1/s1
InChIKey
FHBVHUFYVODQRD-XKHISXTNSA-N
Synonyms
Methyl salvionolate A
methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoate
methyl salvianolate A
orb1682107
CHEMBL4279088
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.11
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
6
Molar refractivity
132.88
TPSA
173.98
LogP / Solubility
WLOGP
3.43
MLOGP
3.06
XLogP3
4.3
Consensus LogP
3.6
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.77
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)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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