Calcaratarin B

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	a6e45f53-a81b-4922-8a18-34fa0e16bf62
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name	(Z)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-3-enoic acid
SMILES (Canonical)	CC(=CCC1C(=C)CCC2C1(CCCC2(C)C)C)CC(=O)O
SMILES (Isomeric)	C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/CC(=O)O
InChI	InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h7,16-17H,2,6,8-13H2,1,3-5H3,(H,21,22)/b14-7-/t16-,17-,20+/m0/s1
InChI Key	JSNVJPLVHIOLEM-YPCBCADOSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₃₂O₂
Molecular Weight	304.50 g/mol
Exact Mass	304.240230259 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	5.90
Atomic LogP (AlogP)	5.60
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	4

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 (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.6619	66.19%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4061	40.61%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8492	84.92%
OATP1B3 inhibitior	-	0.2293	22.93%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6211	62.11%
P-glycoprotein inhibitior	-	0.7148	71.48%
P-glycoprotein substrate	-	0.8340	83.40%
CYP3A4 substrate	+	0.6141	61.41%
CYP2C9 substrate	-	0.5859	58.59%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.7716	77.16%
CYP2C9 inhibition	-	0.8685	86.85%
CYP2C19 inhibition	-	0.7713	77.13%
CYP2D6 inhibition	-	0.9384	93.84%
CYP1A2 inhibition	-	0.8733	87.33%
CYP2C8 inhibition	-	0.6935	69.35%
CYP inhibitory promiscuity	-	0.8896	88.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6874	68.74%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.6631	66.31%
Skin irritation	+	0.5236	52.36%
Skin corrosion	-	0.9685	96.85%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7291	72.91%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5976	59.76%
skin sensitisation	+	0.7046	70.46%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6281	62.81%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6473	64.73%
Acute Oral Toxicity (c)	III	0.8045	80.45%
Estrogen receptor binding	-	0.5195	51.95%
Androgen receptor binding	-	0.5266	52.66%
Thyroid receptor binding	+	0.5678	56.78%
Glucocorticoid receptor binding	+	0.6190	61.90%
Aromatase binding	-	0.5616	56.16%
PPAR gamma	+	0.7266	72.66%
Honey bee toxicity	-	0.9140	91.40%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	1.0000	100.00%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.81%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.77%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.62%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.40%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	87.51%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	86.89%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.61%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.25%	100.00%
CHEMBL5028	O14672	ADAM10	83.27%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.78%	95.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.58%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.36%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.62%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.48%	100.00%

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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