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CAS 1473419-87-2 Ternatumoside II molecular structure lightbox
CAS RN: 1473419-87-2

Ternatumoside II

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250217 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1473419-87-2
  • Purity/Analytical Methods: >99.0%
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1473419-87-2 / 3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Standard CAS: 1473419-87-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1473419-87-2
Multi CAS
No
Molecular Formula
C27H30O15
Molecular Weight
594.500000
Exact Mass
594.158470
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C27H30O15/c1-9-17(32)24(41-26-21(36)20(35)18(33)15(8-28)40-26)22(37)27(38-9)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20-,21+,22+,24+,26-,27-/m0/s1
InChIKey
JAQAIBSNJJWIKR-GTGBIAQCSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
15
H-bond donors
9
Molar refractivity
138.53
TPSA
249.2

LogP / Solubility

WLOGP
-1.39
MLOGP
-1.18
XLogP3
-0.4
Consensus LogP
-0.99
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
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)
-7.34

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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