4,4,6a,8a,11,11,12b,14b-Octamethyl-1,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-3(2H)-picenone

Details

• Internal ID: 597309b2-87c5-4efe-b2b4-ef84e0714615
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
• IUPAC Name: 4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
• SMILES (Canonical): CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C
• SMILES (Isomeric): CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C
• InChI: InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3
• InChI Key: DBCAVZSSFGIHQZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O
• Molecular Weight: 424.70 g/mol
• Exact Mass: 424.370516150 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 9.00

Synonyms

• DBCAVZSSFGIHQZ-UHFFFAOYSA-N
• 4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
• FT-0775701
• 4,4,6a,8a,11,11,12b,14b-Octamethyl-1,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-3(2H)-picenone
• 4,4,6a,8a,11,11,12b,14b-Octamethyl-1,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-3(2H)-picenone #

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
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.80%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.74%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.85%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.78%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.73%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.19%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.70%	99.23%
CHEMBL301	P24941	Cyclin-dependent kinase 2	85.46%	91.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.93%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.90%	82.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.47%	96.38%
CHEMBL1937	Q92769	Histone deacetylase 2	84.31%	94.75%
CHEMBL259	P32245	Melanocortin receptor 4	83.95%	95.38%
CHEMBL2581	P07339	Cathepsin D	83.93%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.91%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.32%	95.89%

Plants that contains it

• Alnus pendula
• Betula alnoides
• Calophyllum calaba
• Canarina canariensis
• Cichorium intybus
• Cichorium pumilum
• Cichorium spinosum
• Diospyros rhodocalyx
• Embelia schimperi
• Erythrophleum fordii
• Euphorbia adenochlora
• Euphorbia drupifera
• Euphorbia lathyris
• Euphorbia stygiana
• Euphorbia watanabei
• Excoecaria agallocha
• Leucosyke quadrinervia
• Mangifera indica
• Manihot esculenta
• Manilkara kauki
• Neolitsea buisanensis
• Neolitsea hiiranensis
• Neolitsea konishii
• Pieris japonica
• Pouteria caimito
• Tetradium glabrifolium
• Tetradium ruticarpum
• Vellozia piresiana
• Wisteria floribunda

Cross-Links

• PubChem: 500344
• NPASS: NPC117460
• LOTUS: LTS0024442
• wikiData: Q103818233