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CAS 1187951-05-8 Diosbulbin I molecular structure lightbox
CAS RN: 1187951-05-8

Diosbulbin I

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  • Product code: starshine_CAS1187951-05-8
  • Purity/Analytical Methods: >99.0%
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1187951-05-8 / [(1R,2S,3S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

Diosbulbin I | [(1R,2S,3S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate | ((1R,2S,3S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo(11.2.1.02,11.05,10)hexadecan-3-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate

Standard CAS: 1187951-05-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1187951-05-8
Multi CAS
Yes
Molecular Formula
C29H30O8
Molecular Weight
506.500000
Exact Mass
506.194068
SMILES
C[C@@]12C[C@H](OC(=O)[C@H]1C[C@@H]([C@H]3[C@H]2C[C@@H]4C[C@H]3C(=O)O4)OC(=O)/C=C/C5=CC=C(C=C5)OC)C6=COC=C6
InChI
InChI=1S/C29H30O8/c1-29-14-24(17-9-10-34-15-17)37-28(32)22(29)13-23(26-20-11-19(12-21(26)29)35-27(20)31)36-25(30)8-5-16-3-6-18(33-2)7-4-16/h3-10,15,19-24,26H,11-14H2,1-2H3/b8-5+/t19-,20+,21+,22+,23-,24-,26+,29-/m0/s1
InChIKey
NFXKFVAWBBOWIJ-WBQZIMCXSA-N
Synonyms
Diosbulbin I [(1R,2S,3S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate ((1R,2S,3S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo(11.2.1.02,11.05,10)hexadecan-3-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate RefChem:134545 orb1990666

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
11
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
129.86
TPSA
101.27

LogP / Solubility

WLOGP
4.5
MLOGP
3.99
XLogP3
4.3
Consensus LogP
4.26
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62

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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