CAS RN: 150148-81-5
Strictosidinic acid
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260326 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS150148-81-5
- Purity/Analytical Methods: >99.0%
150148-81-5 / (2S,3R,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
Basic Information
CAS
150148-81-5
Multi CAS
No
Molecular Formula
C26H32N2O9
Molecular Weight
516.500000
Exact Mass
516.210781
SMILES
C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)C[C@H]3C4=C(CCN3)C5=CC=CC=C5N4
InChI
InChI=1S/C26H32N2O9/c1-2-12-15(9-18-20-14(7-8-27-18)13-5-3-4-6-17(13)28-20)16(24(33)34)11-35-25(12)37-26-23(32)22(31)21(30)19(10-29)36-26/h2-6,11-12,15,18-19,21-23,25-32H,1,7-10H2,(H,33,34)/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1
InChIKey
CMMIVMFGFIBAGC-IUNANRIWSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
7
Molar refractivity
129.98
TPSA
173.73
LogP / Solubility
WLOGP
0.3
MLOGP
0.31
XLogP3
-2
Consensus LogP
-0.46
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.65
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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