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CAS 2222-07-3 CUCURBITACIN I molecular structure lightbox
CAS RN: 2222-07-3

CUCURBITACIN I

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  • Product code: starshine_CAS2222-07-3
  • Purity/Analytical Methods: >99.0%
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2222-07-3 / (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

Standard CAS: 2222-07-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2222-07-3
Multi CAS
No
Molecular Formula
C30H42O7
Molecular Weight
514.600000
Exact Mass
514.293054
SMILES
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
InChI
InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1
InChIKey
NISPVUDLMHQFRQ-MKIKIEMVSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
138.31
TPSA
132.13

LogP / Solubility

WLOGP
3.62
MLOGP
3.22
XLogP3
2.7
Consensus LogP
3.18
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.49
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
Yes
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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