Isotrinervidiol

Details

• Internal ID: 19f837b5-7409-48cb-8532-5756bd9dfa09
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,2Z,6S,10R,11R,12S,15S)-2,6,12,16-tetramethyltricyclo[7.5.2.012,15]hexadeca-2,9(16)-diene-10,11-diol
• InChI: InChI=1S/C20H32O2/c1-12-6-5-7-13(2)15-10-11-20(4)17(15)14(3)16(9-8-12)18(21)19(20)22/h7,12,15,17-19,21-22H,5-6,8-11H2,1-4H3/b13-7-/t12-,15-,17+,18+,19-,20-/m0/s1
• InChI Key: FXMHPHRSFCOEHI-ZLBDFBLOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.23
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 1(15),8(19)-trinervitadiene-13alpha,14beta-diol
• CHEBI:187311
• LMPR0104400003
• (1R,2Z,6S,10R,11R,12S,15S)-2,6,12,16-tetramethyltricyclo[7.5.2.012,15]hexadeca-2,9(16)-diene-10,11-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.7328	73.28%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5410	54.10%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.9624	96.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8635	86.35%
P-glycoprotein inhibitior	-	0.8512	85.12%
P-glycoprotein substrate	-	0.7677	76.77%
CYP3A4 substrate	+	0.6124	61.24%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7427	74.27%
CYP3A4 inhibition	-	0.7801	78.01%
CYP2C9 inhibition	-	0.7528	75.28%
CYP2C19 inhibition	-	0.6684	66.84%
CYP2D6 inhibition	-	0.9111	91.11%
CYP1A2 inhibition	-	0.5958	59.58%
CYP2C8 inhibition	-	0.6138	61.38%
CYP inhibitory promiscuity	-	0.7502	75.02%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5053	50.53%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9402	94.02%
Skin irritation	+	0.5873	58.73%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.7923	79.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.4245	42.45%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5166	51.66%
skin sensitisation	+	0.4940	49.40%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7514	75.14%
Acute Oral Toxicity (c)	III	0.5540	55.40%
Estrogen receptor binding	+	0.6086	60.86%
Androgen receptor binding	+	0.5544	55.44%
Thyroid receptor binding	+	0.6589	65.89%
Glucocorticoid receptor binding	+	0.5839	58.39%
Aromatase binding	-	0.7474	74.74%
PPAR gamma	-	0.7004	70.04%
Honey bee toxicity	-	0.8990	89.90%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9863	98.63%

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	95.76%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.45%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.47%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.11%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.78%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.08%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.61%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.16%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11779825
• LOTUS: LTS0023400
• wikiData: Q76422044