Phomolide B

Details

• Internal ID: 2075be6d-5c75-485e-9e9f-751521cb5a71
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
• InChI: InChI=1S/C12H18O4/c1-2-3-9-7-11-10(16-11)5-4-8(13)6-12(14)15-9/h4-5,8-11,13H,2-3,6-7H2,1H3/b5-4-/t8-,9+,10+,11-/m1/s1
• InChI Key: VHLQBMDWATUSGI-ZUPRRRNMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.18
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	+	0.7698	76.98%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Plasma membrane	0.5238	52.38%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8461	84.61%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9476	94.76%
P-glycoprotein inhibitior	-	0.9563	95.63%
P-glycoprotein substrate	-	0.8245	82.45%
CYP3A4 substrate	-	0.5588	55.88%
CYP2C9 substrate	-	0.8366	83.66%
CYP2D6 substrate	-	0.8433	84.33%
CYP3A4 inhibition	-	0.6724	67.24%
CYP2C9 inhibition	-	0.9146	91.46%
CYP2C19 inhibition	-	0.8454	84.54%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.7022	70.22%
CYP2C8 inhibition	-	0.8842	88.42%
CYP inhibitory promiscuity	-	0.9702	97.02%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5934	59.34%
Eye corrosion	-	0.9363	93.63%
Eye irritation	-	0.7577	75.77%
Skin irritation	-	0.5402	54.02%
Skin corrosion	-	0.8996	89.96%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6232	62.32%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6634	66.34%
skin sensitisation	-	0.6684	66.84%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6599	65.99%
Acute Oral Toxicity (c)	III	0.6816	68.16%
Estrogen receptor binding	-	0.7017	70.17%
Androgen receptor binding	-	0.8483	84.83%
Thyroid receptor binding	-	0.5775	57.75%
Glucocorticoid receptor binding	+	0.6363	63.63%
Aromatase binding	-	0.7680	76.80%
PPAR gamma	-	0.5951	59.51%
Honey bee toxicity	-	0.9391	93.91%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7881	78.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	90.44%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.39%	89.34%
CHEMBL230	P35354	Cyclooxygenase-2	89.60%	89.63%
CHEMBL2996	Q05655	Protein kinase C delta	86.69%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.12%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.25%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.65%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.60%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.12%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.03%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.71%	89.00%
CHEMBL299	P17252	Protein kinase C alpha	82.27%	98.03%
CHEMBL2581	P07339	Cathepsin D	82.20%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.73%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.69%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.13%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 52920548
• LOTUS: LTS0154019
• wikiData: Q77371928