SCS-C004198

aspterpenacid B

Pathway: Terpenoids Superclass: Diterpenoids Class: Mulinane diterpenoids

Chemical Structure

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Source Information

Aspergillus terreus (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus terreus

Shankou Mangrove National Nature Reserve

DOI: 10.1021/acs.orglett.6b00336 · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

404.6 Da

Threshold ≤ 500

ALogP

4.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H40O4

Molecular Weight:

404.5900 Da

SMILES:

CC(C)[C@H]1CC[C@]2(C)[C@H](O)[C@@H]3[C@@H](C)CC[C@@]45[C@@H](CC[C@@H]4C)[C@]5(C(=O)O)[C@@]3(O)C[C@@H]12

InChIKey:

                        UNEUBHPEGNVSJI-LDLGVXBFSA-N
                        
                    

InChI:

InChI=1S/C25H40O4/c1-13(2)16-9-10-22(5)17(16)12-24(29)19(20(22)26)14(3)8-11-23-15(4)6-7-18(23)25(23,24)21(27)28/h13-20,26,29H,6-12H2,1-5H3,(H,27,28)/t14-,15-,16+,17-,18+,19-,20+,22-,23-,24+,25+/m0/s1

Calculated Properties

ALogP:

4.334 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.9600 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004198

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Mulinane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27635

Biological Activity Data

No bioactivity data available for this compound.

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