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CAS 1383977-51-2 Tinospinoside C molecular structure lightbox
CAS RN: 1383977-51-2

Tinospinoside C

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251010 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1383977-51-2
  • Purity/Analytical Methods: >99.0%
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1383977-51-2 / methyl (2S,4aR,6aR,9R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-6a,10b-dimethyl-4-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate

Standard CAS: 1383977-51-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1383977-51-2
Multi CAS
No
Molecular Formula
C27H36O12
Molecular Weight
552.600000
Exact Mass
552.220677
SMILES
C[C@@]12CC[C@@]3(C(=O)O[C@@H](C[C@]3([C@@H]1C[C@H](C=C2C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C5=COC=C5)O
InChI
InChI=1S/C27H36O12/c1-25-5-6-27(34)24(33)39-16(13-4-7-36-12-13)10-26(27,2)18(25)9-14(8-15(25)22(32)35-3)37-23-21(31)20(30)19(29)17(11-28)38-23/h4,7-8,12,14,16-21,23,28-31,34H,5-6,9-11H2,1-3H3/t14-,16-,17+,18+,19+,20-,21+,23+,25-,26-,27-/m0/s1
InChIKey
SFZVAPHHIUDDEI-BAXBFVPBSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
5
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
5
Molar refractivity
129.4
TPSA
185.35

LogP / Solubility

WLOGP
0.11
MLOGP
0.14
XLogP3
0.2
Consensus LogP
0.15
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly 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)
-6.01

Drug-likeness / Medicinal Chemistry

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

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