1,2-Didehydrocrinan-3-ol

Details

• Internal ID: a059cd0d-610f-41c5-bceb-2cc9cf7461f5
• Taxonomy: Alkaloids and derivatives > Amaryllidaceae alkaloids > Crinine- and Haemanthamine-type amaryllidaceae alkaloids
• IUPAC Name: 5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol
• SMILES (Canonical): C1CN2CC3=CC4=C(C=C3C15C2CC(C=C5)O)OCO4
• SMILES (Isomeric): C1CN2CC3=CC4=C(C=C3C15C2CC(C=C5)O)OCO4
• InChI: InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2
• InChI Key: RPAORVSEYNOMBR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₇NO₃
• Molecular Weight: 271.31 g/mol
• Exact Mass: 271.12084340 g/mol
• Topological Polar Surface Area (TPSA): 41.90 Ų
• XlogP: 1.70

Synonyms

• (-)-CrinineC16 alkaloid
• 1,2-Didehydrocrinan-3-ol
• Crinan-3alpha-ol, 1,2-didehydro-
• 1,2-Didehydrocrinan-3-ol #
• SCHEMBL19532548
• DTXSID40275972
• RPAORVSEYNOMBR-UHFFFAOYSA-N
• AKOS040734813
• Crinan-3-ol,1,2-didehydro-(3.beta.-

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.20%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.77%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.45%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.70%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.78%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.62%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.81%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.19%	93.04%
CHEMBL238	Q01959	Dopamine transporter	86.02%	95.88%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.78%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.37%	89.00%
CHEMBL4208	P20618	Proteasome component C5	84.16%	90.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.11%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.79%	86.33%
CHEMBL240	Q12809	HERG	83.57%	89.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.36%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.31%	93.40%

Plants that contains it

• Amaryllis belladonna
• Ammocharis tinneana
• Brunsvigia josephinae
• Brunsvigia radulosa
• Calostemma purpureum
• Crinum americanum
• Crinum bulbispermum
• Crinum jagus
• Crinum kirkii
• Crinum latifolium
• Crinum macowanii
• Crinum stuhlmannii
• Hippeastrum papilio
• Hippeastrum vittatum
• Hymenocallis littoralis
• Hymenocallis rotata
• Ismene narcissiflora
• Lycoris radiata
• Nerine bowdenii
• Pancratium canariense
• Pancratium illyricum
• Pancratium maritimum
• Pancratium sickenbergeri
• Zephyranthes citrina

Cross-Links

• PubChem: 101727
• LOTUS: LTS0223604
• wikiData: Q82006254