Exsertifolin H

Details

• Internal ID: e8de55cd-319a-4351-9867-0ff1ce50ae8f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,3S,4R,9R,13R,15R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-3,15-diol
• SMILES (Canonical): CC1(CCCC2(C1C(CC34C2=CCC(C3)C(=C)C4O)O)C)C
• SMILES (Isomeric): C[C@@]12CCCC([C@H]1[C@H](C[C@]34C2=CC[C@H](C3)C(=C)[C@H]4O)O)(C)C
• InChI: InChI=1S/C20H30O2/c1-12-13-6-7-15-19(4)9-5-8-18(2,3)16(19)14(21)11-20(15,10-13)17(12)22/h7,13-14,16-17,21-22H,1,5-6,8-11H2,2-4H3/t13-,14+,16-,17-,19+,20+/m1/s1
• InChI Key: ZTRDTFXAJRZLSK-VTGDQDPCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.84
• 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	+	0.9970	99.70%
Caco-2	+	0.5380	53.80%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4633	46.33%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8704	87.04%
OATP1B3 inhibitior	+	0.8958	89.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7125	71.25%
P-glycoprotein inhibitior	-	0.8549	85.49%
P-glycoprotein substrate	-	0.7546	75.46%
CYP3A4 substrate	+	0.6130	61.30%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7196	71.96%
CYP3A4 inhibition	-	0.9161	91.61%
CYP2C9 inhibition	-	0.8464	84.64%
CYP2C19 inhibition	-	0.7551	75.51%
CYP2D6 inhibition	-	0.9175	91.75%
CYP1A2 inhibition	-	0.7717	77.17%
CYP2C8 inhibition	-	0.6454	64.54%
CYP inhibitory promiscuity	-	0.6831	68.31%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5655	56.55%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9536	95.36%
Skin irritation	+	0.5295	52.95%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5499	54.99%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5997	59.97%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.4907	49.07%
Acute Oral Toxicity (c)	III	0.7019	70.19%
Estrogen receptor binding	+	0.7141	71.41%
Androgen receptor binding	+	0.6445	64.45%
Thyroid receptor binding	+	0.6556	65.56%
Glucocorticoid receptor binding	+	0.7896	78.96%
Aromatase binding	+	0.7568	75.68%
PPAR gamma	-	0.5926	59.26%
Honey bee toxicity	-	0.8478	84.78%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9854	98.54%

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	93.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.09%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.56%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.36%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	87.24%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.97%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.65%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.66%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.54%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.30%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.88%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.58%	97.25%
CHEMBL259	P32245	Melanocortin receptor 4	81.05%	95.38%

Plants that contains it

• Jungermannia exsertifolia

Cross-Links

• PubChem: 101689871
• LOTUS: LTS0252215
• wikiData: Q105383131