SCS-C002367

new bicyclo[9.3.0]undecane diterpenoid

Pathway: Terpenoids Superclass: Diterpenoids Class: Dolabellane diterpenoids

Chemical Structure

Structure of new bicyclo[9.3.0]undecane diterpenoid

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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

Sinularia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species NA

Ximao Island · -20m

Master's thesis, 2025.

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.3 Da

Threshold ≤ 500

ALogP

5.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C21H36O2

Molecular Weight:

320.2700 Da

SMILES:

COC1(C(C)C)C=CC2(C)CCC(O)C2(C)CCC=C(C)CC1

InChIKey:

                        MMSDOMVBSURVGW-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H36O2/c1-16(2)21(23-6)13-9-17(3)8-7-11-20(5)18(22)10-12-19(20,4)14-15-21/h8,14-16,18,22H,7,9-13H2,1-6H3

Calculated Properties

ALogP:

5.271 lipophilicity

TPSA:

29.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8095 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002367

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Dolabellane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antioxidant	—	—	— Structured numeric value is not available in this record; see the primary reference.	—

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