Spirost-5-en-3-ol

Details

• Internal ID: 9e641ff1-376b-48cd-b723-20e85a6f5da1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
• InChI: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3
• InChI Key: WQLVFSAGQJTQCK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₃
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.31339520 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 5.70

Synonyms

• Neodiosgenin
• NSC33396
• 22.alpha.-Spirost-5-en-3.beta.-ol
• Spirost-5-en-3.beta.-ol, (25R)-
• 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
• Spirost-5-en-3-ol #
• 25D-Spirost-5-en-3beta-ol
• 25D-spirost-5-en-3.beta.-ol
• (25R)-Spirost-5-en-3.beta.-ol
• MFCD00016887
• Spirost-5-en-3-ol, (3.beta.,25R)-
• Epidiosgenin_71.9%
• Oprea1_211630
• Spirost-5-en-3-ol,25R)-
• SCHEMBL13632238
• WQLVFSAGQJTQCK-UHFFFAOYSA-N
• Spiro(8H-naphth(2',1':4,5)-indeno(2,1-b)furan-8,2'-(2H)-pyran)-2-ol, 1,2,3,3',4,4',4a,4b,5,5',6,6',6a,6b,7,9a,10,10a,10b,11-eicosahydro-4a,5',6a,7-tetramethyl-
• Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran], spirost-5-en-3-ol deriv.
• NSC226132
• AKOS005612978
• SY015253
• VS-02258
• FT-0603434
• 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icosan]-18'-en-16'-ol
• Spiro[8H-naphth[2',5]-indeno[2,1-b]furan-8,2'-[2H]-pyran]-2-ol, 1,2,3,3',4,4',4a,4b,5,5',6,6',6a,6b,7,9a,10,10a,10b,11-eicosahydro-4a,5',6a,7-tetramethyl-

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293224	P10636	Microtubule-associated protein tau	562.3 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.70%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.42%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.25%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.87%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	87.64%	95.93%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.83%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.94%	89.00%
CHEMBL1914	P06276	Butyrylcholinesterase	85.54%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.03%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	82.68%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.49%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.94%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.59%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.27%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.42%	97.25%

Plants that contains it

• Allium angulosum
• Allium cernuum
• Allium karataviense
• Allium narcissiflorum
• Allium obliquum
• Allium rotundum
• Allium suworowi
• Asparagus adscendens
• Asparagus officinalis
• Aspidistra elatior
• Balanites aegyptiaca
• Balanites wilsoniana
• Borassus flabellifer
• Chamaecostus cuspidatus
• Cordyline australis
• Cordyline banksii
• Costus spiralis
• Dendrobium fimbriatum
• Dioscorea balcanica
• Dioscorea bernoulliana
• Dioscorea bulbifera
• Dioscorea caucasica
• Dioscorea collettii
• Dioscorea composita
• Dioscorea deltoidea
• Dioscorea dumetorum
• Dioscorea floribunda
• Dioscorea multiflora
• Dioscorea olfersiana
• Dioscorea polygonoides
• Dioscorea pyrenaica
• Dioscorea sinoparviflora
• Dioscorea tokoro
• Dracaena afromontana
• Dracaena draco
• Dracaena mannii
• Heteropolygonatum alte-lobatum
• Medicago polyceratia
• Ophiopogon intermedius
• Paris polyphylla
• Polygonatum stenophyllum
• Semiaquilegia adoxoides
• Smilax china
• Smilax excelsa
• Solanum anguivi
• Solanum aviculare
• Solanum bahamense
• Solanum chrysotrichum
• Solanum cleistogamum
• Solanum dasyphyllum
• Solanum dulcamara
• Solanum fraxinifolium
• Solanum incanum
• Solanum laciniatum
• Solanum laxum
• Solanum mammosum
• Solanum viarum
• Solanum virginianum
• Tribulus terrestris
• Trigonella caerulea
• Trigonella foenum-graecum
• Veronica gentianoides

Cross-Links

• PubChem: 234096
• LOTUS: LTS0149188
• wikiData: Q104415329