SCS-C003182

tiliacol B

Pathway: Terpenoids Superclass: Triterpenoids Class: Cucurbitane triterpenoids

Chemical Structure

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Source Information

Talipariti tiliaceum (NA)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Malvales Family Malvaceae Genus Talipariti Species Talipariti tiliaceum

Hainan Island

DOI: 10.1016/j.cclet.2013.07.011 · Chinese Chemical Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

442.7 Da

Threshold ≤ 500

ALogP

7.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H50O2

Molecular Weight:

442.7280 Da

SMILES:

C[C@@H](C/C=C\C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]12C

InChIKey:

                        HUBCBTPRWVQPAJ-KZKZSFLISA-N
                        
                    

InChI:

InChI=1S/C30H50O2/c1-20(10-9-16-26(2,3)32)21-15-17-30(8)24-13-11-22-23(12-14-25(31)27(22,4)5)28(24,6)18-19-29(21,30)7/h9,11,16,20-21,23-25,31-32H,10,12-15,17-19H2,1-8H3/b16-9-/t20-,21-,23+,24-,25-,28-,29-,30+/m0/s1

Calculated Properties

ALogP:

7.306 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003182

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Cucurbitane triterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24310

Biological Activity Data

No bioactivity data available for this compound.

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