CAS RN: 2186648-60-0
“3α-Cinnamoyloxy-9β,17-dihydroxy-ent-kaur-15-en-19-oic acid”
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260307 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2186648-60-0
- Purity/Analytical Methods: >99.0%
2186648-60-0 / (1S,4S,5S,6R,9R,10R,13R)-10-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
Basic Information
CAS
2186648-60-0
Multi CAS
No
Molecular Formula
C29H36O6
Molecular Weight
480.600000
Exact Mass
480.251189
SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@]34[C@]2(CC[C@H](C3)C(=C4)CO)O)(C)C(=O)O)OC(=O)/C=C/C5=CC=CC=C5
InChI
InChI=1S/C29H36O6/c1-26-13-12-23(35-24(31)9-8-19-6-4-3-5-7-19)27(2,25(32)33)22(26)11-14-28-16-20(21(17-28)18-30)10-15-29(26,28)34/h3-9,17,20,22-23,30,34H,10-16,18H2,1-2H3,(H,32,33)/b9-8+/t20-,22+,23-,26-,27+,28+,29-/m1/s1
InChIKey
AODVUYDMZFOGDV-OKOIVJNTSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
131.06
TPSA
104.06
LogP / Solubility
WLOGP
4.36
MLOGP
3.87
XLogP3
3.7
Consensus LogP
3.98
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.55
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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