CAS RN: 1167424-32-9
9”’-MethyllithosperMate B
Product Availability
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6 package records0 with current stock1 grade group
- Product code: starshine_CAS1167424-32-9
- Purity/Analytical Methods: >99.0%
1167424-32-9 / (2R)-3-(3,4-dihydroxyphenyl)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxypropanoic acid
9'''-Methyl salvianolate B | 9'''-MethylsalvianolateB | 9'''-Methyllithospermate B
Basic Information
CAS
1167424-32-9
Multi CAS
Yes
Molecular Formula
C37H32O16
Molecular Weight
732.600000
Exact Mass
732.169035
SMILES
COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O
InChI
InChI=1S/C37H32O16/c1-50-36(48)29(15-18-3-8-22(39)26(43)13-18)51-30(45)11-6-19-4-10-24(41)34-31(19)32(33(53-34)20-5-9-23(40)27(44)16-20)37(49)52-28(35(46)47)14-17-2-7-21(38)25(42)12-17/h2-13,16,28-29,32-33,38-44H,14-15H2,1H3,(H,46,47)/b11-6+/t28-,29-,32+,33-/m1/s1
InChIKey
HBYGJMZNCIGGFN-NQBFDTSGSA-N
Synonyms
9'''-Methyl salvianolate B
9'''-MethylsalvianolateB
9'''-Methyllithospermate B
(2R)-3-(3,4-dihydroxyphenyl)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxypropanoic acid
methyl salvianolic acid B
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
24
Fraction Csp3
0.19
Rotatable bonds
12
H-bond acceptors
15
H-bond donors
8
Molar refractivity
179.39
TPSA
267.04
LogP / Solubility
WLOGP
3.42
MLOGP
3.08
XLogP3
4.3
Consensus LogP
3.6
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-8.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.7
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)
-4.76
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
7
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