Laurencial

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	43f81543-4a37-43c0-a53e-b7896fedf876
Taxonomy	Organoheterocyclic compounds > Oxepanes
IUPAC Name	(1R,5S,7R,8S)-8-chloro-2,2,5,8-tetramethyl-6-oxatricyclo[5.3.1.01,5]undec-3-ene-3-carbaldehyde
SMILES (Canonical)	CC1(C(=CC2(C13CCC(C(C3)O2)(C)Cl)C)C=O)C
SMILES (Isomeric)	C[C@@]1(CC[C@]23C[C@H]1O[C@]2(C=C(C3(C)C)C=O)C)Cl
InChI	InChI=1S/C15H21ClO2/c1-12(2)10(9-17)7-14(4)15(12)6-5-13(3,16)11(8-15)18-14/h7,9,11H,5-6,8H2,1-4H3/t11-,13+,14+,15-/m1/s1
InChI Key	ZFIOMRPWJXWTDM-UQOMUDLDSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₁ClO₂
Molecular Weight	268.78 g/mol
Exact Mass	268.1230076 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	2.70
Atomic LogP (AlogP)	3.48
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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86330-91-8

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	+	0.7492	74.92%
Blood Brain Barrier	+	0.8271	82.71%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5148	51.48%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8943	89.43%
P-glycoprotein inhibitior	-	0.9143	91.43%
P-glycoprotein substrate	-	0.8591	85.91%
CYP3A4 substrate	+	0.5865	58.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8172	81.72%
CYP3A4 inhibition	-	0.8223	82.23%
CYP2C9 inhibition	-	0.7163	71.63%
CYP2C19 inhibition	-	0.6000	60.00%
CYP2D6 inhibition	-	0.9165	91.65%
CYP1A2 inhibition	-	0.5968	59.68%
CYP2C8 inhibition	-	0.7025	70.25%
CYP inhibitory promiscuity	-	0.6488	64.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7156	71.56%
Carcinogenicity (trinary)	Non-required	0.5705	57.05%
Eye corrosion	-	0.9754	97.54%
Eye irritation	-	0.8591	85.91%
Skin irritation	-	0.6249	62.49%
Skin corrosion	-	0.9128	91.28%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6603	66.03%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5393	53.93%
skin sensitisation	+	0.5359	53.59%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.7109	71.09%
Acute Oral Toxicity (c)	III	0.5235	52.35%
Estrogen receptor binding	+	0.6157	61.57%
Androgen receptor binding	+	0.5244	52.44%
Thyroid receptor binding	+	0.6594	65.94%
Glucocorticoid receptor binding	-	0.6883	68.83%
Aromatase binding	+	0.5418	54.18%
PPAR gamma	-	0.5592	55.92%
Honey bee toxicity	-	0.7941	79.41%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5753	57.53%
Fish aquatic toxicity	+	0.9931	99.31%

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	93.16%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.59%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.55%	94.45%
CHEMBL2039	P27338	Monoamine oxidase B	87.23%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.40%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.61%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.48%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.22%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.91%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	81.03%	95.38%

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