SCS-C003156

13-(E)-isogeoditin A

Pathway: Terpenoids Superclass: Triterpenoids Class: Malabaricane 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

Rhabdastrella distincta (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Tetractinellida Family Ancorinidae Genus Rhabdastrella Species Rhabdastrella distincta

Hainan Island

DOI: 10.1021/np040145+ · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

450.6 Da

Threshold ≤ 500

ALogP

5.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H38O4

Molecular Weight:

450.6190 Da

SMILES:

CC(=O)/C=C\C(=O)/C(C)=C/C=C/C(C)=C1/C(=O)C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C

InChIKey:

                        LZZDDKOYYZTLIC-DAQZXIIQSA-N
                        
                    

InChI:

InChI=1S/C29H38O4/c1-18(21(31)12-11-20(3)30)9-8-10-19(2)26-22(32)17-24-28(6)16-14-25(33)27(4,5)23(28)13-15-29(24,26)7/h8-12,23-24H,13-17H2,1-7H3/b10-8+,12-11-,18-9+,26-19-/t23-,24+,28-,29-/m0/s1

Calculated Properties

ALogP:

5.920 lipophilicity

TPSA:

68.28 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.5862 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003156

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Malabaricane triterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD14378

Biological Activity Data

No bioactivity data available for this compound.

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