SCS-C002374

yalongene B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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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

270.5 Da

Threshold ≤ 500

ALogP

6.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H30

Molecular Weight:

270.4600 Da

SMILES:

C=C(C)/C1=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1

InChIKey:

                        WOOHKDOUFDUAJA-YBJPMODXSA-N
                        
                    

InChI:

InChI=1S/C20H30/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,14H,1,6-7,9-10,13,15H2,2-5H3/b17-8+,18-12+,19-11+,20-14+

Calculated Properties

ALogP:

6.682 lipophilicity

TPSA:

0.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002374

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

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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