SCS-C003039

stellettin A

Pathway: Terpenoids Superclass: Triterpenoids Class: Malabaricane triterpenoids

Chemical Structure

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Source Information

Stelletta tenuis (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Tetractinellida Family Ancorinidae Genus Stelletta Species Stelletta tenuis

Hainan Island

DOI: 10.1021/np50112a017 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

462.6 Da

Threshold ≤ 500

ALogP

6.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H38O4

Molecular Weight:

462.6300 Da

SMILES:

C/C(=C\C=C\C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)C3CC[C@]12C)c1ccc(C)c(=O)o1

InChIKey:

                        CXOJYPVZDPNKAI-MPBTWMDBSA-N
                        
                    

InChI:

InChI=1S/C30H38O4/c1-18(22-12-11-20(3)27(33)34-22)9-8-10-19(2)26-21(31)17-24-29(6)16-14-25(32)28(4,5)23(29)13-15-30(24,26)7/h8-12,23-24H,13-17H2,1-7H3/b10-8+,18-9+,26-19-/t23?,24-,29-,30-/m0/s1

Calculated Properties

ALogP:

6.625 lipophilicity

TPSA:

64.35 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.5667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003039

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Malabaricane triterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD6975

Biological Activity Data

No bioactivity data available for this compound.

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