SCS-C003965

hydroclathrol

Pathway: Terpenoids Superclass: Diterpenoids Class: Dolabellane diterpenoids

Chemical Structure

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Source Information

Hydroclathrus tenuis (NA)

Kingdom NA Phylum Ochrophyta Class Phaeophyceae Order Ectocarpales Family Scytosiphonaceae Genus Hydroclathrus Species Hydroclathrus tenuis

Xisha Islands

DOI: 10.1039/b207130b · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

288.5 Da

Threshold ≤ 500

ALogP

5.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H32O

Molecular Weight:

288.4750 Da

SMILES:

C/C1=C/[C@H](O)C/C(C)=C/CC2=CC[C@@H](C(C)C)[C@]2(C)CC1

InChIKey:

                        MBNPQTSGPKULRQ-LYEZTWEKSA-N
                        
                    

InChI:

InChI=1S/C20H32O/c1-14(2)19-9-8-17-7-6-15(3)12-18(21)13-16(4)10-11-20(17,19)5/h6,8,13-14,18-19,21H,7,9-12H2,1-5H3/b15-6+,16-13-/t18-,19+,20-/m1/s1

Calculated Properties

ALogP:

5.423 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003965

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Dolabellane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD11757

Biological Activity Data

No bioactivity data available for this compound.

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