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CAS 121521-90-2 Salvianolic Acid B molecular structure lightbox
CAS RN: 121521-90-2

Salvianolic Acid B

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9 package records9 with current stock2 grade groups
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Batchno.20260507 1ml In stock Inquiry
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  • Product code: ICTA3191
  • Purity/Analytical Methods: >98.0%(HPLC)
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121521-90-2 / (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

Standard CAS: 121521-90-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121521-90-2
Multi CAS
No
Molecular Formula
C36H30O16
Molecular Weight
718.600000
Exact Mass
718.153385
SMILES
C1=CC(=C(C=C1C[C@H](C(=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)O)O
InChI
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1
InChIKey
SNKFFCBZYFGCQN-VWUOOIFGSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
12
H-bond acceptors
14
H-bond donors
9
Molar refractivity
175.01
TPSA
278.04

LogP / Solubility

WLOGP
3.33
MLOGP
3
XLogP3
4
Consensus LogP
3.44
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.54
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)
-4.74

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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