SCS-C002791

hyrtiosin B

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Scalarane sesterterpenoids

Chemical Structure

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Source Information

Hyrtios erectus (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Hyrtios Species Hyrtios erectus

Hainan Island

DOI: 10.1021/np060132r · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

486.6 Da

Threshold ≤ 500

ALogP

5.24

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H42O6

Molecular Weight:

486.6490 Da

SMILES:

CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@]4(C)[C@H]5COC(=O)C5=CC[C@H]4[C@]3(C)CC[C@@H]12

InChIKey:

                        SLOGIEGONFUYCH-RNEUULLFSA-N
                        
                    

InChI:

InChI=1S/C29H42O6/c1-17(30)34-16-26(3)11-7-12-27(4)21(26)10-13-28(5)22-9-8-19-20(15-33-25(19)32)29(22,6)24(14-23(27)28)35-18(2)31/h8,20-24H,7,9-16H2,1-6H3/t20-,21-,22-,23+,24+,26-,27-,28-,29+/m0/s1

Calculated Properties

ALogP:

5.239 lipophilicity

TPSA:

78.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8276 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002791

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesterterpenoids

NPClassifier Class:

Scalarane sesterterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD15200

Biological Activity Data

No bioactivity data available for this compound.

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