SCS-C002918

nigerasterol B

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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Source Information

Aspergillus niger (alga)

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

Hainan Island

DOI: 10.1002/hlca.201200332 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

442.6 Da

Threshold ≤ 500

ALogP

5.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H42O4

Molecular Weight:

442.6400 Da

SMILES:

CC(C)C(C)/C=C/[C@@H](C)[C@H]1C[C@@H](O)C2=C3C=C[C@@]45C[C@@H](O)CC[C@]4(C)[C@]3(CC[C@@]21C)OO5

InChIKey:

                        CUXYDAJPLBLWQO-RKTWKBMCSA-N
                        
                    

InChI:

InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)22-15-23(30)24-21-10-12-27-16-20(29)9-11-26(27,6)28(21,32-31-27)14-13-25(22,24)5/h7-8,10,12,17-20,22-23,29-30H,9,11,13-16H2,1-6H3/b8-7+/t18?,19-,20+,22-,23-,25-,26+,27-,28-/m1/s1

Calculated Properties

ALogP:

5.509 lipophilicity

TPSA:

58.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002918

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ergostane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23550

Biological Activity Data

No bioactivity data available for this compound.

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