Dendroidiol

Details

• Internal ID: 5c313152-6ecf-426f-8f6d-75e0debd51c2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (3R,4S,6S,9R,10S)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane-3,9-diol
• SMILES (Canonical): CC1(C(C(CC(=C)C12CCC(C(C2)Cl)(C)O)O)Br)C
• SMILES (Isomeric): C[C@]1(CC[C@]2(C[C@@H]1Cl)C(=C)C[C@H]([C@H](C2(C)C)Br)O)O
• InChI: InChI=1S/C15H24BrClO2/c1-9-7-10(18)12(16)13(2,3)15(9)6-5-14(4,19)11(17)8-15/h10-12,18-19H,1,5-8H2,2-4H3/t10-,11+,12-,14-,15+/m1/s1
• InChI Key: IWLYVKVOGXYQCU-OGMFBOKVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄BrClO₂
• Molecular Weight: 351.70 g/mol
• Exact Mass: 350.06482 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.6351	63.51%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5796	57.96%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.8825	88.25%
OATP1B3 inhibitior	+	0.8929	89.29%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8144	81.44%
P-glycoprotein inhibitior	-	0.9174	91.74%
P-glycoprotein substrate	-	0.8531	85.31%
CYP3A4 substrate	+	0.5757	57.57%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.7894	78.94%
CYP3A4 inhibition	-	0.7045	70.45%
CYP2C9 inhibition	-	0.7584	75.84%
CYP2C19 inhibition	-	0.7805	78.05%
CYP2D6 inhibition	-	0.9107	91.07%
CYP1A2 inhibition	-	0.8897	88.97%
CYP2C8 inhibition	-	0.8457	84.57%
CYP inhibitory promiscuity	-	0.7850	78.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8072	80.72%
Carcinogenicity (trinary)	Non-required	0.6020	60.20%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.8218	82.18%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6064	60.64%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5522	55.22%
skin sensitisation	+	0.5054	50.54%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5704	57.04%
Acute Oral Toxicity (c)	III	0.4769	47.69%
Estrogen receptor binding	-	0.6082	60.82%
Androgen receptor binding	-	0.5836	58.36%
Thyroid receptor binding	+	0.5605	56.05%
Glucocorticoid receptor binding	+	0.7788	77.88%
Aromatase binding	+	0.5677	56.77%
PPAR gamma	-	0.7272	72.72%
Honey bee toxicity	-	0.7798	77.98%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9972	99.72%

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	92.13%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.35%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.77%	90.17%
CHEMBL1951	P21397	Monoamine oxidase A	83.34%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.19%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.88%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.66%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.08%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.49%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.62%	94.75%

Plants that contains it

• Canavalia gladiata

Cross-Links

• PubChem: 102233553
• NPASS: NPC94475