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CAS 124960-89-0 Tectoroside molecular structure lightbox
CAS RN: 124960-89-0

Tectoroside

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Batchno.20250317 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS124960-89-0
  • Purity/Analytical Methods: >99.0%
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124960-89-0 / [3,6,9-trimethylidene-2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-hydroxy-3-(4-hydroxyphenyl)propanoate

Standard CAS: 124960-89-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124960-89-0
Multi CAS
No
Molecular Formula
C30H36O12
Molecular Weight
588.600000
Exact Mass
588.220677
SMILES
C=C1CC(C2C(C3C1CC(C3=C)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C)OC(=O)C(CC5=CC=C(C=C5)O)O
InChI
InChI=1S/C30H36O12/c1-12-8-20(39-29(38)18(33)9-15-4-6-16(32)7-5-15)23-14(3)28(37)42-27(23)22-13(2)19(10-17(12)22)40-30-26(36)25(35)24(34)21(11-31)41-30/h4-7,17-27,30-36H,1-3,8-11H2
InChIKey
MAHPANYZARJSAV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
6
Molar refractivity
143.34
TPSA
192.44

LogP / Solubility

WLOGP
-0.36
MLOGP
-0.27
XLogP3
0.3
Consensus LogP
-0.11
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-6.56

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
10

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