Rhodomollein XVIII

Details

• Internal ID: 1b3c7585-eee9-44cb-85e0-6825820cf202
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids
• IUPAC Name: (1S,3R,4R,6R,7S,8S,9R,10R,13R,14R,16S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,9,14,16-heptol
• SMILES (Canonical): CC1(C(C(C2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(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@@H]2CC[C@@H]1[C@@H]3O)(C)O)O)O)O
• InChI: InChI=1S/C20H34O7/c1-16(2)15(24)12(22)13-18(4,26)10-6-5-9-14(23)19(10,8-17(9,3)25)7-11(21)20(13,16)27/h9-15,21-27H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14+,15+,17-,18-,19+,20-/m1/s1
• InChI Key: OIRQCTPPDJLTNN-FZGYDYELSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₇
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.23045342 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.86
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9451	94.51%
Caco-2	-	0.7753	77.53%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4945	49.45%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9346	93.46%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8821	88.21%
BSEP inhibitior	-	0.9450	94.50%
P-glycoprotein inhibitior	-	0.8478	84.78%
P-glycoprotein substrate	-	0.7708	77.08%
CYP3A4 substrate	+	0.5829	58.29%
CYP2C9 substrate	+	0.6091	60.91%
CYP2D6 substrate	-	0.7537	75.37%
CYP3A4 inhibition	-	0.8905	89.05%
CYP2C9 inhibition	-	0.7511	75.11%
CYP2C19 inhibition	-	0.7480	74.80%
CYP2D6 inhibition	-	0.9597	95.97%
CYP1A2 inhibition	-	0.6397	63.97%
CYP2C8 inhibition	-	0.7869	78.69%
CYP inhibitory promiscuity	-	0.9757	97.57%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6790	67.90%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.9223	92.23%
Skin irritation	+	0.5660	56.60%
Skin corrosion	-	0.8998	89.98%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4536	45.36%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6051	60.51%
skin sensitisation	-	0.7184	71.84%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.5567	55.67%
Acute Oral Toxicity (c)	III	0.4531	45.31%
Estrogen receptor binding	+	0.7956	79.56%
Androgen receptor binding	+	0.6539	65.39%
Thyroid receptor binding	+	0.6964	69.64%
Glucocorticoid receptor binding	+	0.6395	63.95%
Aromatase binding	+	0.7607	76.07%
PPAR gamma	-	0.5511	55.11%
Honey bee toxicity	-	0.8711	87.11%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9206	92.06%

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	95.78%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.19%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	93.20%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.52%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.63%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.40%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.25%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.60%	96.77%
CHEMBL2581	P07339	Cathepsin D	85.98%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.14%	95.89%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.88%	98.46%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.90%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	80.66%	94.75%

Plants that contains it

• Rhododendron molle

Cross-Links

• PubChem: 101059081
• LOTUS: LTS0037549
• wikiData: Q105192718