C15H21Br2ClO2

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	e1ca3507-7216-45fe-b431-88ec426220c7
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
IUPAC Name	(1R,3S,4S,6S,8R,11R)-3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-9-en-11-ol
SMILES (Canonical)	CC1(C23CC(C(CC2OC1(C=CC3(C)O)Br)(C)Cl)Br)C
SMILES (Isomeric)	C[C@@]1(C[C@H]2[C@]3(C[C@@H]1Br)[C@](C=C[C@@](C3(C)C)(O2)Br)(C)O)Cl
InChI	InChI=1S/C15H21Br2ClO2/c1-11(2)14-7-9(16)12(3,18)8-10(14)20-15(11,17)6-5-13(14,4)19/h5-6,9-10,19H,7-8H2,1-4H3/t9-,10-,12-,13+,14-,15-/m0/s1
InChI Key	WNGMEQXERFPHIP-OCFHUKCCSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₁Br₂ClO₂
Molecular Weight	428.58 g/mol
Exact Mass	427.95763 g/mol
Topological Polar Surface Area (TPSA)	29.50 Å²
XlogP	3.90
Atomic LogP (AlogP)	4.36
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

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C15-H21-Br2-Cl-O2

6H-2,5a-Methano-1-benzoxepin-5-ol, 2,7-dibromo-8-chloro-2,5,7,8,9,9a-hexahydro-5,8,10,10-tetramethyl-, [2R-(2.alpha.,5.alpha.,5a.beta.,7.beta.,8.alpha.,9a.alpha.)]-

AKOS040753414

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	+	0.9966	99.66%
Caco-2	+	0.6155	61.55%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4864	48.64%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9214	92.14%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7477	74.77%
P-glycoprotein inhibitior	-	0.9016	90.16%
P-glycoprotein substrate	-	0.8839	88.39%
CYP3A4 substrate	+	0.6146	61.46%
CYP2C9 substrate	-	0.7973	79.73%
CYP2D6 substrate	-	0.8209	82.09%
CYP3A4 inhibition	-	0.7713	77.13%
CYP2C9 inhibition	-	0.6738	67.38%
CYP2C19 inhibition	-	0.5932	59.32%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	-	0.7164	71.64%
CYP2C8 inhibition	-	0.7835	78.35%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7472	74.72%
Carcinogenicity (trinary)	Non-required	0.4038	40.38%
Eye corrosion	-	0.9787	97.87%
Eye irritation	-	0.8993	89.93%
Skin irritation	-	0.6436	64.36%
Skin corrosion	-	0.8679	86.79%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7281	72.81%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6615	66.15%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.7979	79.79%
Acute Oral Toxicity (c)	III	0.5071	50.71%
Estrogen receptor binding	+	0.6443	64.43%
Androgen receptor binding	+	0.6008	60.08%
Thyroid receptor binding	+	0.5538	55.38%
Glucocorticoid receptor binding	+	0.6603	66.03%
Aromatase binding	+	0.6276	62.76%
PPAR gamma	-	0.5874	58.74%
Honey bee toxicity	-	0.7850	78.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9902	99.02%

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	96.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.29%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.87%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.08%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.73%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.74%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.43%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.01%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.31%	92.88%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.30%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.96%	97.09%

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.

Eleutherococcus giraldii

Lespedeza davidii

Solanum aethiopicum

Tectona grandis