SCS-C000107

echinohalimane B

Pathway: Terpenoids Superclass: Sesterterpenoids | Diterpenoids Class: Cyclophytane diterpenoids | Monocarbocyclic sesterterpenoids Glycoside

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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

Sarcotragus sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Irciniidae Genus Sarcotragus Species NA

Xisha Islands

DOI: 10.1021/acs.jnatprod.2c00937 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

318.5 Da

Threshold ≤ 500

ALogP

4.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O3

Molecular Weight:

318.4570 Da

SMILES:

C=C(C)CCCC1=CCC[C@H](C)[C@]1(C)CCC1=CC(=O)O[C@@H]1O

InChIKey:

                        LRFAJGFQBYZUJE-YSSFQJQWSA-N
                        
                    

InChI:

InChI=1S/C20H30O3/c1-14(2)7-5-9-17-10-6-8-15(3)20(17,4)12-11-16-13-18(21)23-19(16)22/h10,13,15,19,22H,1,5-9,11-12H2,2-4H3/t15-,19-,20-/m0/s1

Calculated Properties

ALogP:

4.677 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000107

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesterterpenoids Diterpenoids

NPClassifier Class:

Cyclophytane diterpenoids Monocarbocyclic sesterterpenoids

Glycoside:

Yes

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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