24-Methylenedammarenol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	2124df44-0026-49bd-b2e4-239fbe2bb346
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methyl-5-methylidenehept-1-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical)	CC(C)C(=C)CCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C
SMILES (Isomeric)	CC(C)C(=C)CCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI	InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-30(8)24(23)12-13-26-29(7)17-16-27(32)28(5,6)25(29)15-19-31(26,30)9/h20,23-27,32H,3-4,10-19H2,1-2,5-9H3/t23-,24-,25+,26-,27+,29+,30-,31-/m1/s1
InChI Key	RBDGMBLJLFFILO-HVCSHQRCSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₁H₅₂O
Molecular Weight	440.70 g/mol
Exact Mass	440.401816278 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	10.50
Atomic LogP (AlogP)	8.58
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	5

Synonyms

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24-Methylenedammarenol-

2JRM253DH2

UNII-2JRM253DH2

(3beta)-24-Methylenedammar-20-en-3-ol

Dammar-20-en-3-ol, 24-methylene-, (3beta)-

(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-(5-methyl-1,4-dimethylene-hexyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol

58346-04-6

24-methylene-dammarenol

(3.BETA.)-24-METHYLENEDAMMAR-20-EN-3-OL

DAMMAR-20-EN-3-OL, 24-METHYLENE-, (3.BETA.)-

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 (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	-	0.5315	53.15%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5224	52.24%
OATP2B1 inhibitior	-	0.7139	71.39%
OATP1B1 inhibitior	+	0.9320	93.20%
OATP1B3 inhibitior	-	0.2570	25.70%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7112	71.12%
P-glycoprotein inhibitior	-	0.5813	58.13%
P-glycoprotein substrate	-	0.8444	84.44%
CYP3A4 substrate	+	0.6596	65.96%
CYP2C9 substrate	-	0.6499	64.99%
CYP2D6 substrate	-	0.6843	68.43%
CYP3A4 inhibition	-	0.7990	79.90%
CYP2C9 inhibition	-	0.8496	84.96%
CYP2C19 inhibition	-	0.7817	78.17%
CYP2D6 inhibition	-	0.9534	95.34%
CYP1A2 inhibition	-	0.9032	90.32%
CYP2C8 inhibition	-	0.6667	66.67%
CYP inhibitory promiscuity	-	0.6233	62.33%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6399	63.99%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8782	87.82%
Skin irritation	+	0.6036	60.36%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7017	70.17%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7698	76.98%
skin sensitisation	+	0.6145	61.45%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8488	84.88%
Acute Oral Toxicity (c)	III	0.8331	83.31%
Estrogen receptor binding	+	0.7214	72.14%
Androgen receptor binding	+	0.7351	73.51%
Thyroid receptor binding	+	0.6844	68.44%
Glucocorticoid receptor binding	+	0.8251	82.51%
Aromatase binding	+	0.6664	66.64%
PPAR gamma	+	0.5794	57.94%
Honey bee toxicity	-	0.7482	74.82%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9942	99.42%

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
CHEMBL240	Q12809	HERG	97.96%	89.76%
CHEMBL4302	P08183	P-glycoprotein 1	97.15%	92.98%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.26%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.25%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.50%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.64%	96.47%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	89.34%	95.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.24%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.04%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	89.02%	90.17%
CHEMBL2581	P07339	Cathepsin D	87.35%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.32%	94.75%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.44%	99.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.00%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.59%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.41%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.73%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.42%	100.00%
CHEMBL204	P00734	Thrombin	82.72%	96.01%
CHEMBL3524	P56524	Histone deacetylase 4	82.39%	92.97%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.98%	90.08%
CHEMBL206	P03372	Estrogen receptor alpha	81.60%	97.64%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.