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CAS 130395-54-9 Pungiolide A molecular structure lightbox
CAS RN: 130395-54-9

Pungiolide A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260125 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS130395-54-9
  • Purity/Analytical Methods: >99.0%
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130395-54-9 / (1'S,3S,3'R,7R,7'R,9'S,10'S)-12'-acetyl-10'-hydroxy-7,9'-dimethyl-4'-methylidene-6-[(E)-3-oxobut-1-enyl]spiro[4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-3,13'-6-oxatricyclo[8.4.0.03,7]tetradec-11-ene]-2,5'-dione

Standard CAS: 130395-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130395-54-9
Multi CAS
No
Molecular Formula
C30H36O7
Molecular Weight
508.600000
Exact Mass
508.246103
SMILES
C[C@H]1C[C@@H]2[C@H](C[C@@H]3[C@@]1(C=C([C@]4(C3)C5CC=C([C@@H](CC5OC4=O)C)/C=C/C(=O)C)C(=O)C)O)C(=C)C(=O)O2
InChI
InChI=1S/C30H36O7/c1-15-10-26-23(9-8-20(15)7-6-17(3)31)29(28(34)37-26)13-21-12-22-18(4)27(33)36-25(22)11-16(2)30(21,35)14-24(29)19(5)32/h6-8,14-16,21-23,25-26,35H,4,9-13H2,1-3,5H3/b7-6+
InChIKey
TYQLALYCGAKSBE-VOTSOKGWSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
134.83
TPSA
106.97

LogP / Solubility

WLOGP
3.81
MLOGP
3.39
XLogP3
2.8
Consensus LogP
3.33
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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