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CAS 157752-01-7 GYPENOSIDE A molecular structure lightbox
CAS RN: 157752-01-7

GYPENOSIDE A

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4 package records3 with current stock2 grade groups
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Batchno.20260421 20mg In stock Shanghai, Guangdong Inquiry
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  • Product code: starshine_CAS157752-01-7
  • Purity/Analytical Methods: >99.0%
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157752-01-7 / 17-[2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Standard CAS: 157752-01-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157752-01-7
Multi CAS
No
Molecular Formula
C46H74O17
Molecular Weight
899.100000
Exact Mass
898.492601
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C7(CC(OC7O)C=C(C)C)O)C=O)O)OC8C(C(C(CO8)O)O)O)O)O)O
InChI
InChI=1S/C46H74O17/c1-21(2)16-23-17-46(56,41(55)60-23)25-10-13-43(6)24(25)8-9-29-44(43,7)14-11-28-42(4,5)30(12-15-45(28,29)20-47)61-40-37(63-39-35(54)33(52)31(50)22(3)59-39)36(27(49)19-58-40)62-38-34(53)32(51)26(48)18-57-38/h16,20,22-41,48-56H,8-15,17-19H2,1-7H3
InChIKey
JJURGRVZASRDDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Fraction Csp3
0.93
Rotatable bonds
9
H-bond acceptors
17
H-bond donors
9
Molar refractivity
219.75
TPSA
263.75

LogP / Solubility

WLOGP
0.79
MLOGP
0.78
XLogP3
1.3
Consensus LogP
0.96
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
Class (SILICOS-IT)
Insoluble

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)
-7.64

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
10

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