SCS-C002400

2,7,11(20)-cembratrien-4,15-diol

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

Chemical Structure

Structure of 2,7,11(20)-cembratrien-4,15-diol

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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

Litophyton brassicum (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Litophyton Species Litophyton brassicum

Ganquan Island · -12 m

Wang K. Study on the chemical constituents and biological activities of the soft coral Litophyton brassicum from Xisha, South China Sea. Ningbo University, 2023.

Drug-likeness (Lipinski Ro5)

Molecular Weight

422.6 Da

Threshold ≤ 500

ALogP

4.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H42O5

Molecular Weight:

422.6060 Da

SMILES:

C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@H](OC)CC[C@@](C)(OC(=O)CCC)[C@@H]2O1

InChIKey:

                        RLHZUGQVTXPBPI-IKAULNLLSA-N
                        
                    

InChI:

InChI=1S/C25H42O5/c1-8-9-20(26)30-25(6)13-12-19(28-7)24(5,27)14-18-21-16(4)10-11-17(15(2)3)22(21)23(25)29-18/h15,17-19,21-23,27H,4,8-14H2,1-3,5-7H3/t17-,18-,19-,21-,22-,23-,24+,25-/m1/s1

Calculated Properties

ALogP:

4.660 lipophilicity

TPSA:

64.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8800 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002400

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Eunicellane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Anti-inflammatory	inhibition_percent	LPS-induced NO	< 60.0 %	—

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