(1S,5S,8R,9S,11R,14R,16S,17R,18R,19S)-10,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-one

Details

• Internal ID: 28744970-c3cc-48ff-b21a-0d98f6bb4caf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: (1S,5S,8R,9S,11R,14R,16S,17R,18R,19S)-10,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-one
• SMILES (Canonical): CC12CC(=O)CC34C1C5CC67C3C(C(C(C6C4N5C2)O)C(=C)C7)O
• SMILES (Isomeric): C[C@]12CC(=O)C[C@]34[C@@H]1[C@@H]5C[C@]67[C@H]3[C@@H]([C@H](C([C@@H]6[C@H]4N5C2)O)C(=C)C7)O
• InChI: InChI=1S/C20H25NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h10-17,23-24H,1,3-7H2,2H3/t10-,11-,12+,13?,14+,15+,16+,17+,18+,19-,20-/m0/s1
• InChI Key: WCGQPPIMPLNHFG-UVWZWZDJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₅NO₃
• Molecular Weight: 327.40 g/mol
• Exact Mass: 327.18344366 g/mol
• Topological Polar Surface Area (TPSA): 60.80 Ų
• XlogP: 0.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.27%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.64%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.07%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.63%	94.78%
CHEMBL204	P00734	Thrombin	87.82%	96.01%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.88%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.28%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.41%	91.11%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	82.95%	100.00%
CHEMBL1871	P10275	Androgen Receptor	82.06%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.01%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.92%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.82%	99.23%

Plants that contains it

• Achillea erba-rotta
• Aconitum tanguticum
• Delphinium davisii
• Delphinium delavayi
• Delphinium fissum
• Delphinium gracile
• Delphinium occidentale
• Delphinium peregrinum
• Delphinium tatsienense
• Delphinium venulosum
• Delphinium virgatum

Cross-Links

• PubChem: 101930090
• LOTUS: LTS0038501
• wikiData: Q105149638