CID 21582895

Details

• Internal ID: fdeed2d7-92df-425b-938c-6a1d8235af82
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Hopanoids
• IUPAC Name: (3S,3aS,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-one
• SMILES (Canonical): CC1(CCCC2(C1C(=O)CC3(C2CCC4C3(CCC5C4(CCC5C(C)(C)O)C)C)C)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC(=O)[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C(C)(C)O
• InChI: InChI=1S/C30H50O2/c1-25(2)14-9-15-28(6)23-11-10-22-27(5)16-12-19(26(3,4)32)20(27)13-17-29(22,7)30(23,8)18-21(31)24(25)28/h19-20,22-24,32H,9-18H2,1-8H3/t19-,20-,22+,23+,24-,27-,28+,29+,30+/m0/s1
• InChI Key: MAVUFYZBQWGXHD-DDQAQDJJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 8.30

Synonyms

• 22-Hydroxy-A/'-neo-5alpha-gammaceran-6-one
• (3S,3aS,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-one

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.34%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.95%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	90.16%	91.49%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.61%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.98%	93.04%
CHEMBL1871	P10275	Androgen Receptor	86.71%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.77%	95.89%
CHEMBL1902	P62942	FK506-binding protein 1A	85.07%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.92%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.89%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.05%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.31%	94.45%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.28%	90.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.74%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.50%	93.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.34%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.77%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21582895
• LOTUS: LTS0129550
• wikiData: Q105160549