CAS RN: 16851-21-1
morelloflavone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250214 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS16851-21-1
- Purity/Analytical Methods: >99.0%
16851-21-1 / 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Basic Information
CAS
16851-21-1
Multi CAS
No
Molecular Formula
C30H20O11
Molecular Weight
556.500000
Exact Mass
556.100561
SMILES
C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)O
InChI
InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m1/s1
InChIKey
GFWPWSNIXRDQJC-PXJZQJOASA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
28
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
7
Molar refractivity
142.9
TPSA
198.12
LogP / Solubility
WLOGP
4.5
MLOGP
4
XLogP3
4.5
Consensus LogP
4.33
Log S (ESOL)
-6.43
Class (ESOL)
Insoluble
Log S (Ali)
-7.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.92
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
6.5
