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CAS 14017-71-1 (-)-Praeruptorin A molecular structure lightbox
CAS RN: 14017-71-1

(-)-Praeruptorin A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250828 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS14017-71-1
  • Purity/Analytical Methods: >99.0%
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14017-71-1 / [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate

Standard CAS: 14017-71-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14017-71-1
Multi CAS
No
Molecular Formula
C21H22O7
Molecular Weight
386.400000
Exact Mass
386.136553
SMILES
C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
InChI
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1
InChIKey
XGPBRZDOJDLKOT-YRCPKEQFSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
101.01
TPSA
92.04

LogP / Solubility

WLOGP
3.45
MLOGP
3.06
XLogP3
3.1
Consensus LogP
3.2
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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