SCS-C008011

(6Z)-neomanoalide

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Monocarbocyclic sesterterpenoids

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

Hippospongia lachne (NA)

Original source name: H. lachne

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Spongiidae Genus Hippospongia Species Hippospongia lachne

South China Sea

DOI: 10.1021/np200227s · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

402.6 Da

Threshold ≤ 500

ALogP

5.17

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H38O4

Molecular Weight:

402.5750 Da

SMILES:

CC1=C(CC/C(C)=C/CC/C(=C/C[C@H]2OC(=O)C=C2CO)CO)C(C)(C)CCC1

InChIKey:

                        VOZHIXNCTBMKNV-JTASSXHHSA-N
                        
                    

InChI:

InChI=1S/C25H38O4/c1-18(10-12-22-19(2)8-6-14-25(22,3)4)7-5-9-20(16-26)11-13-23-21(17-27)15-24(28)29-23/h7,11,15,23,26-27H,5-6,8-10,12-14,16-17H2,1-4H3/b18-7+,20-11-/t23-/m1/s1

Calculated Properties

ALogP:

5.173 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6400 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008011

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesterterpenoids

NPClassifier Class:

Monocarbocyclic sesterterpenoids

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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