SCS-C007168

embelinone

Pathway: Terpenoids Superclass: Triterpenoids Class: Oleanane triterpenoids

Chemical Structure

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Source Information

Aegiceras corniculatum (NA)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Ericales Family Primulaceae Genus Aegiceras Species Aegiceras corniculatum

South China Sea

DOI: 10.1016/j.fitote.2004.10.017 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

454.7 Da

Threshold ≤ 500

ALogP

6.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H46O3

Molecular Weight:

454.6950 Da

SMILES:

CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CCC(=O)C(C)(C)C6CC[C@@]5(C)[C@]4(C)CC2=O)C3C1

InChIKey:

                        LFGMPZUAVBUIDP-XZHRJJIJSA-N
                        
                    

InChI:

InChI=1S/C30H46O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-21H,8-18H2,1-7H3/t19?,20?,21?,26-,27+,28-,29+,30-/m0/s1

Calculated Properties

ALogP:

6.769 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.9333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007168

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Oleanane triterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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