SCS-C002742

paracaseolin A

Pathway: Terpenoids Superclass: Triterpenoids Class: Lupane triterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Sonneratia gulngai (NA)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Myrtales Family Lythraceae Genus Sonneratia Species Sonneratia gulngai

Wenchang

DOI: 10.3390/molecules22081319 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

458.7 Da

Threshold ≤ 500

ALogP

5.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H50O3

Molecular Weight:

458.7270 Da

SMILES:

C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

InChIKey:

                        YTPQEUBFYGPAJF-DJZPNATCSA-N
                        
                    

InChI:

InChI=1S/C30H50O3/c1-18(2)19-10-13-30(17-31)15-14-27(5)20(25(19)30)8-9-22-28(27,6)12-11-21-26(3,4)23(32)16-24(33)29(21,22)7/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21-,22-,23-,24+,25+,27+,28+,29-,30+/m0/s1

Calculated Properties

ALogP:

5.968 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.9333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002742

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Lupane triterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29884

Biological Activity Data

No bioactivity data available for this compound.

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