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CAS 131984-98-0 Shizukaol A molecular structure lightbox
CAS RN: 131984-98-0

Shizukaol A

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Batchno.20260108 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS131984-98-0
  • Purity/Analytical Methods: >99.0%
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131984-98-0 / methyl (2Z)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate

Standard CAS: 131984-98-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131984-98-0
Multi CAS
No
Molecular Formula
C31H34O6
Molecular Weight
502.600000
Exact Mass
502.235539
SMILES
CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2([C@@H]\6C7=C(C5)[C@H]8C[C@H]8[C@@]7([C@H](C(=O)/C6=C(/C)\C(=O)OC)O)C)OC1=O)C
InChI
InChI=1S/C31H34O6/c1-11-14-7-19(14)29(4)17(11)10-18-12(2)28(35)37-31(18)21(29)9-16-15-8-20(15)30(5)23(16)24(31)22(25(32)26(30)33)13(3)27(34)36-6/h14-15,17,19-21,24,26,33H,1,7-10H2,2-6H3/b22-13-/t14-,15-,17+,19-,20-,21+,24+,26+,29-,30+,31+/m1/s1
InChIKey
GQSUZVYXPAKHQW-SFVFYCNCSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.65
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
132.53
TPSA
89.9

LogP / Solubility

WLOGP
3.85
MLOGP
3.43
XLogP3
2.3
Consensus LogP
3.19
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.24
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)
-3.05

Drug-likeness / Medicinal Chemistry

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

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