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CAS 129025-96-3 Aurantio-obtusin-6-O-β-D-glucoside molecular structure lightbox
CAS RN: 129025-96-3

Aurantio-obtusin-6-O-β-D-glucoside

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251222 10mg Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260428 10mg In stock Shanghai Inquiry
Batchno.20250530 25mg In stock Shanghai Inquiry
Batchno.20250503 50mg In stock Shanghai Inquiry
Batchno.20260530 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS129025-96-3
  • Purity/Analytical Methods: >99.0%
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129025-96-3 / 1,7-dihydroxy-2,8-dimethoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Standard CAS: 129025-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129025-96-3
Multi CAS
No
Molecular Formula
C23H24O12
Molecular Weight
492.400000
Exact Mass
492.126776
SMILES
CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O
InChI
InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1
InChIKey
LQYQYAJWKXDTHR-PHVGODQESA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
6
Molar refractivity
115.31
TPSA
192.44

LogP / Solubility

WLOGP
-0.62
MLOGP
-0.51
XLogP3
0.9
Consensus LogP
-0.08
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.94
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)
-6.17

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
5.5

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