CAS RN: 108864-53-5
Gardenolic acid B
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251110 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS108864-53-5
- Purity/Analytical Methods: >99.0%
108864-53-5 / (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
IEA86453
Basic Information
CAS
108864-53-5
Multi CAS
Yes
Molecular Formula
C30H46O5
Molecular Weight
486.700000
Exact Mass
486.334525
SMILES
C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C
InChI
InChI=1S/C30H46O5/c1-17(2)13-19(31)14-18(3)20-9-10-27(5)21-7-8-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)12-11-26(20,27)4/h13,18,20-24,32-33H,7-12,14-16H2,1-6H3,(H,34,35)/t18-,20-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1
InChIKey
TTYDGCKGPQOMOK-SESPQYOESA-N
Synonyms
IEA86453
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.87
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
134.46
TPSA
94.83
LogP / Solubility
WLOGP
5.38
MLOGP
4.77
XLogP3
6.5
Consensus LogP
5.55
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
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)
-1.87
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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