Platambin

Details

• Internal ID: b45b5041-bd23-42b6-919b-8c9a84557b39
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol
• SMILES (Canonical): CC(C)C1CCC2(C(CCC(=C)C2C1O)O)C
• SMILES (Isomeric): CC(C)C1CCC2(C(CCC(=C)C2C1O)O)C
• InChI: InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3
• InChI Key: WKKJGHCXVKEJNU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• SCHEMBL17873941
• WKKJGHCXVKEJNU-UHFFFAOYSA-N
• 2-Isopropyl-4a-methyl-8-methylenedecahydro-1,5-naphthalenediol #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	-	0.5975	59.75%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5452	54.52%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9340	93.40%
OATP1B3 inhibitior	+	0.8850	88.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8771	87.71%
P-glycoprotein inhibitior	-	0.9081	90.81%
P-glycoprotein substrate	-	0.8748	87.48%
CYP3A4 substrate	+	0.5713	57.13%
CYP2C9 substrate	-	0.6499	64.99%
CYP2D6 substrate	-	0.6843	68.43%
CYP3A4 inhibition	-	0.7473	74.73%
CYP2C9 inhibition	-	0.8889	88.89%
CYP2C19 inhibition	-	0.6823	68.23%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.8202	82.02%
CYP2C8 inhibition	-	0.9217	92.17%
CYP inhibitory promiscuity	-	0.7637	76.37%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6132	61.32%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.7208	72.08%
Skin irritation	+	0.5231	52.31%
Skin corrosion	-	0.9580	95.80%
Ames mutagenesis	-	0.8123	81.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.7188	71.88%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5092	50.92%
skin sensitisation	+	0.6438	64.38%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7853	78.53%
Acute Oral Toxicity (c)	III	0.8057	80.57%
Estrogen receptor binding	-	0.5736	57.36%
Androgen receptor binding	+	0.5770	57.70%
Thyroid receptor binding	-	0.5467	54.67%
Glucocorticoid receptor binding	-	0.5239	52.39%
Aromatase binding	-	0.7026	70.26%
PPAR gamma	-	0.7897	78.97%
Honey bee toxicity	-	0.9067	90.67%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9920	99.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.79%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.78%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.76%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.63%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.62%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.16%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.32%	94.75%
CHEMBL2581	P07339	Cathepsin D	86.92%	98.95%
CHEMBL1871	P10275	Androgen Receptor	86.43%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.22%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.12%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.36%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.25%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	80.21%	98.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.00%	90.71%

Plants that contains it

• Adenostemma brasilianum
• Ambrosia arborescens
• Artemisia annua
• Artemisia eriopoda
• Artemisia vulgaris
• Boltonia asteroides
• Callicarpa pedunculata
• Caragana korshinskii
• Casearia sylvestris
• Chamaecyparis formosensis
• Croton gratissimus
• Cryptomeria japonica
• Dysoxylum densiflorum
• Erigeron philadelphicus
• Eupatorium fortunei
• Helichrysum ambiguum
• Jackiella javanica
• Jacobaea erucifolia subsp. argunensis
• Ligularia duciformis
• Lindera aggregata
• Litsea verticillata
• Macaranga triloba
• Mikania banisteriae
• Panax notoginseng
• Pluchea dioscoridis
• Raulinoa echinata
• Santolina canescens
• Schisandra pubescens
• Senecio nemorensis
• Senecio vulgaris
• Sinacalia tangutica
• Torilis japonica

Cross-Links

• PubChem: 613194
• LOTUS: LTS0190508
• wikiData: Q104200301