rhodomollein I

Details

• Internal ID: 3c7df044-b1eb-4c1b-bb00-05d237f8fee9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,3R,4R,6R,7S,8R,10S,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14,16-hexol
• SMILES (Canonical): CC1(C(C(C2C1(C(CC34CC(C(C3O)CCC4C2=C)(C)O)O)O)O)O)C
• SMILES (Isomeric): C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@@H]([C@@H](C4(C)C)O)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)O
• InChI: InChI=1S/C20H32O6/c1-9-10-5-6-11-15(23)19(10,8-18(11,4)25)7-12(21)20(26)13(9)14(22)16(24)17(20,2)3/h10-16,21-26H,1,5-8H2,2-4H3/t10-,11+,12+,13+,14-,15+,16-,18+,19-,20+/m0/s1
• InChI Key: NXHMKIIWANFGSS-LKPWNPGZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₆
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.21988874 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.06
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 0

Synonyms

• CHEMBL4576883

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9673	96.73%
Caco-2	-	0.7836	78.36%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4628	46.28%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9157	91.57%
OATP1B3 inhibitior	+	0.8608	86.08%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7321	73.21%
BSEP inhibitior	-	0.9350	93.50%
P-glycoprotein inhibitior	-	0.8530	85.30%
P-glycoprotein substrate	-	0.7457	74.57%
CYP3A4 substrate	+	0.6308	63.08%
CYP2C9 substrate	+	0.5875	58.75%
CYP2D6 substrate	-	0.7710	77.10%
CYP3A4 inhibition	-	0.8768	87.68%
CYP2C9 inhibition	-	0.6451	64.51%
CYP2C19 inhibition	-	0.6716	67.16%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.7479	74.79%
CYP2C8 inhibition	-	0.7312	73.12%
CYP inhibitory promiscuity	-	0.9296	92.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6533	65.33%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9347	93.47%
Skin irritation	+	0.5448	54.48%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.7128	71.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4592	45.92%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5301	53.01%
skin sensitisation	-	0.6908	69.08%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.4683	46.83%
Acute Oral Toxicity (c)	I	0.5019	50.19%
Estrogen receptor binding	+	0.8237	82.37%
Androgen receptor binding	+	0.6900	69.00%
Thyroid receptor binding	+	0.6563	65.63%
Glucocorticoid receptor binding	+	0.7997	79.97%
Aromatase binding	+	0.7181	71.81%
PPAR gamma	+	0.5266	52.66%
Honey bee toxicity	-	0.8270	82.70%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9873	98.73%

Targets

Proven Targets:

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	95.51%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.46%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.71%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	90.60%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.71%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.10%	96.38%
CHEMBL226	P30542	Adenosine A1 receptor	85.43%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.32%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.99%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	84.22%	95.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.37%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.28%	89.05%

Plants that contains it

• Rhododendron catawbiense
• Rhododendron molle

Cross-Links

• PubChem: 101365994
• LOTUS: LTS0037429
• wikiData: Q105187176