SCS-C000213

nordammarane triterpenoid

Pathway: Terpenoids Superclass: Triterpenoids Class: Fusidane triterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Aspergillus fumigatus HNMF0047 (NA)

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

South China Sea

DOI: 10.1021/acs.jnatprod.8b00382 · Journal of Natural Products

Aspergillus fumigatus KMM 4631 (NA)

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

South China Sea

DOI: 10.1177/1934578x1200700421 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

584.3 Da

Threshold ≤ 500

ALogP

4.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C33H44O9

Molecular Weight:

584.2985 Da

SMILES:

CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C1\CC[C@H](C(C)(C)O)OC1=O

InChIKey:

                        SFFUOHPMNZBGBA-KPBBHIKHSA-N
                        
                    

InChI:

InChI=1S/C33H44O9/c1-16-21(36)13-14-31(6)23-11-10-20-25(19-9-12-24(30(4,5)39)42-29(19)38)22(40-17(2)34)15-32(20,7)33(23,8)28(37)27(26(16)31)41-18(3)35/h13-14,16,20,22-24,26-27,39H,9-12,15H2,1-8H3/b25-19-/t16-,20+,22+,23+,24-,26-,27+,31-,32+,33-/m1/s1

Calculated Properties

ALogP:

4.046 lipophilicity

TPSA:

133.27 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7273 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000213

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Fusidane triterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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