SCS-C003590

stellettin P

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

Sanya

DOI: 10.1016/j.fitote.2015.09.012 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

510.7 Da

Threshold ≤ 500

ALogP

5.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C31H42O6

Molecular Weight:

510.6710 Da

SMILES:

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

InChIKey:

                        FPTVGRIBOXEPIS-MEXJDJNVSA-N
                        
                    

InChI:

InChI=1S/C31H42O6/c1-18-9-10-25(37-27(18)34)31(7,35)16-11-21(36-8)19(2)26-20(32)17-23-29(5)15-13-24(33)28(3,4)22(29)12-14-30(23,26)6/h9-11,16,21-23,35H,12-15,17H2,1-8H3/b16-11+,26-19-/t21-,22-,23-,29-,30-,31-/m0/s1

Calculated Properties

ALogP:

5.444 lipophilicity

TPSA:

93.81 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.6452 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003590

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: CMNPD26808

Biological Activity Data

No bioactivity data available for this compound.

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