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CAS 129393-21-1 Physcion 8-O-rutinoside molecular structure lightbox
CAS RN: 129393-21-1

Physcion 8-O-rutinoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260113 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS129393-21-1
  • Purity/Analytical Methods: >99.0%
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129393-21-1 / 1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

Standard CAS: 129393-21-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129393-21-1
Multi CAS
No
Molecular Formula
C28H32O14
Molecular Weight
592.500000
Exact Mass
592.179206
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC4=C3C(=O)C5=C(C4=O)C=C(C=C5O)C)OC)O)O)O)O)O)O
InChI
InChI=1S/C28H32O14/c1-9-4-12-17(14(29)5-9)22(33)18-13(20(12)31)6-11(38-3)7-15(18)41-28-26(37)24(35)21(32)16(42-28)8-39-27-25(36)23(34)19(30)10(2)40-27/h4-7,10,16,19,21,23-30,32,34-37H,8H2,1-3H3/t10-,16+,19-,21+,23+,24-,25+,26+,27+,28+/m0/s1
InChIKey
WQSUUTNUYGPXEC-XIKXQYPFSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
14
H-bond donors
7
Molar refractivity
138.32
TPSA
221.9

LogP / Solubility

WLOGP
-1.48
MLOGP
-1.26
XLogP3
-0.4
Consensus LogP
-1.05
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3
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)
-7.39

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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