Alisol G

Details

• Internal ID: ebaff908-cf4f-454d-8ad6-e518e38e85cd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES (Canonical): CC(CC(C(C(=C)C)O)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O
• SMILES (Isomeric): C[C@H](C[C@@H]([C@H](C(=C)C)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O
• InChI: InChI=1S/C30H48O4/c1-17(2)25(34)21(31)15-18(3)19-9-13-29(7)20(19)16-22(32)26-28(6)12-11-24(33)27(4,5)23(28)10-14-30(26,29)8/h18,21-23,25-26,31-32,34H,1,9-16H2,2-8H3/t18-,21+,22+,23+,25+,26+,28+,29+,30+/m1/s1
• InChI Key: WLNDANGOFVYODW-XCXJHVMUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 5.10

Synonyms

• (5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
• (5R,8S,9S,10S,11S,14R)-17-((2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl)-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-3-one
• RefChem:1064930
• Alisol G
• 155521-46-3
• CHEMBL3121588
• Alisol-G
• Dammara-13(17),25-dien-3-one, 11,23,24-trihydroxy-, (8alpha,9beta,11beta,14beta,23S,24S)-
• orb1296101
• SCHEMBL29350498
• DTXSID001318735
• FGA52146
• HY-N0855
• BDBM50528859
• MFCD22375485
• AKOS037515068
• CS-3650
• AC-35103
• DA-60918
• MS-28758
• (5R,8S,9S,10S,11S,14R)-17-[(1R,3S,4S)-3,4-dihydroxy-1,5-dimethyl-hex-5-enyl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
• Dammara-13(17),25-dien-3-one, 11,23,24-trihydroxy-, (8|A,9|A,11|A,14|A,23S,24S)-

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
CHEMBL2581	P07339	Cathepsin D	97.70%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.04%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.44%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.28%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.91%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.35%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.23%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	86.12%	97.05%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.93%	90.08%
CHEMBL1914	P06276	Butyrylcholinesterase	85.68%	95.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.07%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	83.36%	94.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.15%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.88%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.46%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76314443
• NPASS: NPC229871
• ChEMBL: CHEMBL3121588