CAS RN: 176182-06-2
Depressine
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS176182-06-2
- Purity/Analytical Methods: >99.0%
176182-06-2 / methyl (2S,3R,4S)-3-ethenyl-4-[2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Basic Information
CAS
176182-06-2
Multi CAS
No
Molecular Formula
C30H40O18
Molecular Weight
688.600000
Exact Mass
688.221464
SMILES
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCOC(=O)C2=C(C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C30H40O18/c1-3-12-13(15(26(40)42-2)11-44-28(12)48-30-25(39)23(37)21(35)18(10-32)47-30)7-8-43-27(41)14-5-4-6-16(19(14)33)45-29-24(38)22(36)20(34)17(9-31)46-29/h3-6,11-13,17-18,20-25,28-39H,1,7-10H2,2H3/t12-,13+,17-,18-,20-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1
InChIKey
ODVCSBYBNISFOU-HNEGCACGSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
12
H-bond acceptors
18
H-bond donors
9
Molar refractivity
154.4
TPSA
280.82
LogP / Solubility
WLOGP
-3.23
MLOGP
-2.79
XLogP3
-1.1
Consensus LogP
-2.37
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately 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)
-9.22
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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