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CAS 60820-96-4 esculentoside P molecular structure lightbox
CAS RN: 60820-96-4

esculentoside P

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260206 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS60820-96-4
  • Purity/Analytical Methods: >99.0%
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60820-96-4 / (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

Standard CAS: 60820-96-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
60820-96-4
Multi CAS
No
Molecular Formula
C36H56O12
Molecular Weight
680.800000
Exact Mass
680.377177
InChI
InChI=1S/C36H56O12/c1-31(29(43)44)10-12-36(30(45)46)13-11-34(4)18(19(36)14-31)6-7-23-32(2)15-20(39)27(33(3,17-38)22(32)8-9-35(23,34)5)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20+,21-,22?,23-,24-,25+,26-,27+,28+,31-,32+,33+,34-,35-,36+/m1/s1
InChIKey
HYBMIQRHHBBMMB-VZOUTUJFSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
8
Molar refractivity
170.08
TPSA
214.44

LogP / Solubility

WLOGP
2.07
MLOGP
1.88
XLogP3
2
Consensus LogP
1.98
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
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)
-5.41

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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