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CAS 76689-98-0 1-Deacetylnimbolinin B molecular structure lightbox
CAS RN: 76689-98-0

1-Deacetylnimbolinin B

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  • Product code: starshine_CAS76689-98-0
  • Purity/Analytical Methods: >99.0%
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76689-98-0 / [(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate

Standard CAS: 76689-98-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76689-98-0
Multi CAS
Yes
Molecular Formula
C33H44O9
Molecular Weight
584.700000
Exact Mass
584.298533
InChI
InChI=1S/C33H44O9/c1-8-16(2)30(37)42-29-27-28-31(5,15-39-27)24(40-18(4)34)13-23(35)32(28,6)22-12-25(36)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,29)7/h8-10,14,20-25,27-29,35-36H,11-13,15H2,1-7H3/b16-8+/t20-,21+,22-,23+,24-,25?,27-,28+,29-,31-,32+,33-/m1/s1
InChIKey
YOBMBNWOJMLHDF-SWBSMKHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
5
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
2
Molar refractivity
150.79
TPSA
124.66

LogP / Solubility

WLOGP
4.43
MLOGP
3.94
XLogP3
3.3
Consensus LogP
3.89
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.62
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)
-3.14

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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