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CAS 936323-13-6 Ajuganipponin A molecular structure lightbox
CAS RN: 936323-13-6

Ajuganipponin A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260504 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS936323-13-6
  • Purity/Analytical Methods: >99.0%
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936323-13-6 / [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (E)-2-methylbut-2-enoate

Standard CAS: 936323-13-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
936323-13-6
Multi CAS
Yes
Molecular Formula
C31H42O11
Molecular Weight
590.700000
Exact Mass
590.272712
InChI
InChI=1S/C31H42O11/c1-8-17(2)28(36)42-24(22-12-26(35)37-14-22)13-29(7)18(3)11-25(41-21(6)34)31(16-38-19(4)32)27(29)23(40-20(5)33)9-10-30(31)15-39-30/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23-,24+,25+,27-,29+,30+,31-/m1/s1
InChIKey
SJNMHXILDVKBPL-BEEMTZEWSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.71
Rotatable bonds
9
H-bond acceptors
11
Molar refractivity
146.44
TPSA
144.03

LogP / Solubility

WLOGP
3.38
MLOGP
3.02
XLogP3
2.8
Consensus LogP
3.07
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.38
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.93

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
9.5

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