SCS-C003733

stellettin M

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: 10.1021/np070069l · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

466.7 Da

Threshold ≤ 500

ALogP

6.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H42O4

Molecular Weight:

466.6620 Da

SMILES:

CC(/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)=C1/C(=O)C[C@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C

InChIKey:

                        HQKNXSLBDXDYEF-BPBRLBPSSA-N
                        
                    

InChI:

InChI=1S/C30H42O4/c1-19(11-9-13-21(3)27(33)34)10-8-12-20(2)26-22(31)18-24-29(6)17-15-25(32)28(4,5)23(29)14-16-30(24,26)7/h8-13,23-25,32H,14-18H2,1-7H3,(H,33,34)/b11-9+,12-8+,19-10+,21-13+,26-20+/t23-,24-,25-,29-,30-/m0/s1

Calculated Properties

ALogP:

6.585 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003733

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: CMNPD17089

Biological Activity Data

No bioactivity data available for this compound.

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