Balsaminol D

Details

• Internal ID: f3749c60-212d-4347-9a66-27b902dd0154
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (3S,4S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-17-[(2R)-4-oxopentan-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
• SMILES (Canonical): CC(CC(=O)C)C1CCC2(C1(CCC3(C2C(=O)C=C4C3CCC(C4(C)CO)O)C)C)C
• SMILES (Isomeric): C[C@H](CC(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2C(=O)C=C4[C@H]3CC[C@@H]([C@]4(C)CO)O)C)C)C
• InChI: InChI=1S/C27H42O4/c1-16(13-17(2)29)18-9-10-27(6)23-21(30)14-20-19(7-8-22(31)25(20,4)15-28)24(23,3)11-12-26(18,27)5/h14,16,18-19,22-23,28,31H,7-13,15H2,1-6H3/t16-,18-,19-,22+,23-,24+,25-,26-,27+/m1/s1
• InChI Key: NBZHVWXCQLFQNW-ATYSFEEYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₄
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.30830982 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.60

Synonyms

• CHEMBL1254848

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	98.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.23%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.32%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.93%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.99%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	91.15%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.03%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.30%	93.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.87%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.06%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.59%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.23%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.13%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.72%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	82.46%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.38%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.18%	91.07%

Plants that contains it

• Momordica balsamina

Cross-Links

• PubChem: 52947048
• LOTUS: LTS0174818
• wikiData: Q105177083