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CAS 2185847-09-8 Taikuguasin D aglycon molecular structure lightbox
CAS RN: 2185847-09-8

Taikuguasin D aglycon

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250716 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2185847-09-8
  • Purity/Analytical Methods: >99.0%
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2185847-09-8 / (1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol

Standard CAS: 2185847-09-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2185847-09-8
Multi CAS
No
Molecular Formula
C31H50O4
Molecular Weight
486.700000
Exact Mass
486.370910
SMILES
C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O)O[C@H]4OC)C)C
InChI
InChI=1S/C31H50O4/c1-19(2)17-21(32)18-20(3)22-11-13-29(7)23-12-14-31-24(9-10-25(33)27(31,4)5)30(23,26(34-8)35-31)16-15-28(22,29)6/h12,14,17,20-26,32-33H,9-11,13,15-16,18H2,1-8H3/t20-,21+,22-,23+,24+,25+,26-,28-,29+,30+,31-/m1/s1
InChIKey
POQVDDSRCLWLJB-DMRKNDKQSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.87
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
139.58
TPSA
58.92

LogP / Solubility

WLOGP
6.27
MLOGP
5.55
XLogP3
6.7
Consensus LogP
6.17
Log S (ESOL)
-6.48
Class (ESOL)
Insoluble
Log S (Ali)
-8.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.24

Drug-likeness / Medicinal Chemistry

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

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