(3S,4S,6aR,8aS,12aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	c9b996d5-6132-4247-99d2-f355c099eee7
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(3S,4S,6aR,8aS,12aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol
SMILES (Canonical)	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C=C1)C)C)C)(C)CO)O)C)C
SMILES (Isomeric)	C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(C=C2)(C)C)C
InChI	InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3/t21-,22?,23?,24-,26+,27-,28+,29?,30+/m0/s1
InChI Key	VNGUCOGHCJHFID-VVNQFAMDSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₈O₂
Molecular Weight	440.70 g/mol
Exact Mass	440.365430770 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	8.20

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.33%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.82%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.70%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.54%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.38%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.29%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.43%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.64%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.77%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.93%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	80.10%	95.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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