SCS-C004197

aspterpenacid A

Pathway: Terpenoids Superclass: Diterpenoids Class: Mulinane diterpenoids

Chemical Structure

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Download: SDF SMILES

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

446.6 Da

Threshold ≤ 500

ALogP

4.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C27H42O5

Molecular Weight:

446.6300 Da

SMILES:

CC(=O)O[C@H]1[C@@H]2[C@@H](C)CC[C@@]34[C@@H](CC[C@@H]3C)[C@]4(C(=O)O)[C@@]2(O)C[C@H]2[C@@H](C(C)C)CC[C@@]21C

InChIKey:

                        KFJVNPYEFKMGFB-DBFQJVLLSA-N
                        
                    

InChI:

InChI=1S/C27H42O5/c1-14(2)18-10-11-24(6)19(18)13-26(31)21(22(24)32-17(5)28)15(3)9-12-25-16(4)7-8-20(25)27(25,26)23(29)30/h14-16,18-22,31H,7-13H2,1-6H3,(H,29,30)/t15-,16-,18+,19-,20+,21-,22-,24-,25-,26+,27+/m0/s1

Calculated Properties

ALogP:

4.905 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.9259 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004197

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: CMNPD27634

Biological Activity Data

No bioactivity data available for this compound.

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