SCS-C002591

15α-hydroxysoyasapogenol B

Pathway: Terpenoids Superclass: Triterpenoids Class: Oleanane 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

Neopestalotiopsis clavispora (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Neopestalotiopsis Species Neopestalotiopsis clavispora

Dongzhaigang

DOI: 10.1002/hlca.201000404 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

474.7 Da

Threshold ≤ 500

ALogP

5.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H50O4

Molecular Weight:

474.7260 Da

SMILES:

CC1(C)C[C@@H](O)[C@]2(C)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1

InChIKey:

                        GZDLRLDMFDZLOH-KGEVTECISA-N
                        
                    

InChI:

InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-26(3)12-11-22(32)28(5,17-31)20(26)10-13-29(21,6)30(18,7)24(34)16-27(19,4)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23+,24-,26-,27+,28+,29+,30-/m0/s1

Calculated Properties

ALogP:

5.083 lipophilicity

TPSA:

80.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.9333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002591

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Oleanane triterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20996

Biological Activity Data

No bioactivity data available for this compound.

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