SCS-C003502

10-epi-kalihinol X

Pathway: Terpenoids Superclass: Diterpenoids Class: Serrulatane and Biflorane diterpenoids

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

Acanthella sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Bubarida Family Dictyonellidae Genus Acanthella Species NA

Yalong Bay

DOI: 10.1007/s12272-009-2110-4 · Archives of Pharmacal Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

425.0 Da

Threshold ≤ 500

ALogP

5.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H33ClN2O2S

Molecular Weight:

425.0380 Da

SMILES:

[C-]#[N+][C@@H]1[C@@H]2[C@@H]([C@@]3(C)CC[C@H](Cl)C(C)(C)O3)CC[C@](C)(N=C=S)[C@H]2CC[C@@]1(C)O

InChIKey:

                        VYCDMYBWKLWUHZ-QJUHQHJTSA-N
                        
                    

InChI:

InChI=1S/C22H33ClN2O2S/c1-19(2)16(23)9-12-22(5,27-19)15-7-10-20(3,25-13-28)14-8-11-21(4,26)18(24-6)17(14)15/h14-18,26H,7-12H2,1-5H3/t14-,15-,16-,17-,18+,20-,21+,22+/m0/s1

Calculated Properties

ALogP:

5.278 lipophilicity

TPSA:

46.18 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.9091 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003502

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Serrulatane and Biflorane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19205

Biological Activity Data

No bioactivity data available for this compound.

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