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CAS 26046-94-6 PLANTAGININ molecular structure lightbox
CAS RN: 26046-94-6

PLANTAGININ

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250802 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS26046-94-6
  • Purity/Analytical Methods: >99.0%
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26046-94-6 / 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Standard CAS: 26046-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26046-94-6
Multi CAS
No
Molecular Formula
C21H20O11
Molecular Weight
448.400000
Exact Mass
448.100561
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1
InChIKey
VUGRLRAUZWGZJP-IAAKTDFRSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
7
Molar refractivity
107.31
TPSA
190.28

LogP / Solubility

WLOGP
-0.24
MLOGP
-0.19
XLogP3
0.5
Consensus LogP
0.02
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.85
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)
-5.63

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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