CAS RN: 120601-65-2
regaloside F
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS120601-65-2
- Purity/Analytical Methods: >99.0%
120601-65-2 / [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Regaloside F | orb1691902 | HY-N8155
Basic Information
CAS
120601-65-2
Multi CAS
Yes
Molecular Formula
C19H26O11
Molecular Weight
430.400000
Exact Mass
430.147512
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C19H26O11/c1-27-13-6-10(2-4-12(13)22)3-5-15(23)28-8-11(21)9-29-19-18(26)17(25)16(24)14(7-20)30-19/h2-6,11,14,16-22,24-26H,7-9H2,1H3/b5-3+/t11-,14-,16-,17+,18-,19-/m1/s1
InChIKey
ZGENOXMVMATRDW-FSTLHUPISA-N
Synonyms
Regaloside F
orb1691902
HY-N8155
AKOS040756544
FS-7393
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
6
Molar refractivity
100.38
TPSA
175.37
LogP / Solubility
WLOGP
-1.87
MLOGP
-1.61
XLogP3
-1.1
Consensus LogP
-1.53
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
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)
-6.67
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
5.5
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