SCS-C005117

gyrosanol B

Pathway: Terpenoids Superclass: Diterpenoids Class: Lobane diterpenoids

Chemical Structure

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Source Information

Sinularia gyrosa (NA)

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

Dongsha Atoll

DOI: 10.1021/np100185a · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

288.5 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:

C20H32O

Molecular Weight:

288.4750 Da

SMILES:

C=C[C@@]1(C)CC[C@H](C(=C)C/C=C/C(C)(C)O)C[C@@H]1C(=C)C

InChIKey:

                        YDHNYTDWJDUSST-DLIDMMORSA-N
                        
                    

InChI:

InChI=1S/C20H32O/c1-8-20(7)13-11-17(14-18(20)15(2)3)16(4)10-9-12-19(5,6)21/h8-9,12,17-18,21H,1-2,4,10-11,13-14H2,3,5-7H3/b12-9+/t17-,18+,20-/m0/s1

Calculated Properties

ALogP:

5.444 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005117

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Lobane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20378

Biological Activity Data

No bioactivity data available for this compound.

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