SCS-C007845

sanyanolide H

Pathway: Terpenoids Superclass: Diterpenoids Class: Cyclophytane diterpenoids

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

Hexabranchus sanguineus (NA)

Original source name: Hexabranchus sanguineus | Chelonaplysilla sp. | H. sanguineus

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Nudibranchia Family Hexabranchidae Genus Hexabranchus Species Hexabranchus sanguineus

South China Sea · -20 m

DOI: 10.1002/chem.202203858 · Chemistry – A European Journal

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

5.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.4740 Da

SMILES:

CC1=CCC[C@@H](C)[C@@]1(C)CC/C(C)=C/CC[C@H]1COC(=O)C1

InChIKey:

                        HIVQGMBDURLALP-DTXRUMGISA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-15(7-5-10-18-13-19(21)22-14-18)11-12-20(4)16(2)8-6-9-17(20)3/h7-8,17-18H,5-6,9-14H2,1-4H3/b15-7+/t17-,18-,20+/m1/s1

Calculated Properties

ALogP:

5.439 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007845

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cyclophytane 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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