Coronarin A

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	804bad94-5c4e-4062-97b3-a95b945fe6aa
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name	(2S,4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h6-8,11,13,16-18,21H,1,5,9-10,12H2,2-4H3/b7-6+/t16-,17-,18-,20+/m0/s1
InChI Key	RHCBUXSXDFNUAG-UDMCIFMYSA-N
Popularity	9 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₈O₂
Molecular Weight	300.40 g/mol
Exact Mass	300.208930132 g/mol
Topological Polar Surface Area (TPSA)	33.40 Å²
XlogP	4.90
Atomic LogP (AlogP)	5.06
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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(2S,4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol

(2S,4R,4aS,8aS)-4-((E)-2-(furan-3-yl)ethenyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol

RefChem:128056

119188-33-9

2-Naphthalenol, 4-[(1E)-2-(3-furanyl)ethenyl]decahydro-4a,8,8-trimethyl-3-methylene-, (2S,4R,4aS,8aS)-

CHEMBL64407

orb1682899

SCHEMBL29380800

(2S,4R,4aS,8aS)-4-[(1E)-2-(3-Furanyl)ethenyl]decahydro-4a,8,8-trimethyl-3-methylene-2-naphthalenol; (+)-Coronarin A

HY-N3628

There are more than 10 synonyms. If you wish to see them all click here.

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	+	1.0000	100.00%
Caco-2	+	0.7028	70.28%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4195	41.95%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.7884	78.84%
OATP1B3 inhibitior	+	0.8215	82.15%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8440	84.40%
P-glycoprotein inhibitior	-	0.7759	77.59%
P-glycoprotein substrate	-	0.7969	79.69%
CYP3A4 substrate	+	0.6323	63.23%
CYP2C9 substrate	-	0.8274	82.74%
CYP2D6 substrate	-	0.7204	72.04%
CYP3A4 inhibition	+	0.6155	61.55%
CYP2C9 inhibition	-	0.8803	88.03%
CYP2C19 inhibition	+	0.5502	55.02%
CYP2D6 inhibition	-	0.9133	91.33%
CYP1A2 inhibition	-	0.5166	51.66%
CYP2C8 inhibition	+	0.6077	60.77%
CYP inhibitory promiscuity	-	0.6573	65.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5282	52.82%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9845	98.45%
Skin irritation	-	0.5718	57.18%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7907	79.07%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5209	52.09%
skin sensitisation	+	0.4722	47.22%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6424	64.24%
Acute Oral Toxicity (c)	III	0.3788	37.88%
Estrogen receptor binding	+	0.6664	66.64%
Androgen receptor binding	+	0.5755	57.55%
Thyroid receptor binding	+	0.6384	63.84%
Glucocorticoid receptor binding	+	0.5698	56.98%
Aromatase binding	+	0.6301	63.01%
PPAR gamma	+	0.5958	59.58%
Honey bee toxicity	-	0.8369	83.69%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9929	99.29%

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	97.61%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.64%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	90.55%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.35%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.29%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.11%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.07%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.04%	97.25%
CHEMBL1977	P11473	Vitamin D receptor	86.75%	99.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.16%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.57%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.59%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	80.47%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.42%	94.45%

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.

Acacia linarioides

Anadenanthera colubrina

Aquilegia viridiflora

Astragalus kabadianus