Pygmol

Details

• Internal ID: 4b949e78-6d8d-4a10-85fc-77345aeae5b4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (1S,2R,4aR,8R,8aS)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,8-diol
• SMILES (Canonical): CC12CCCC(C1C(C(CC2)C(C)(C)O)O)(C)O
• SMILES (Isomeric): C[C@]12CCC[C@@]([C@@H]1[C@H]([C@@H](CC2)C(C)(C)O)O)(C)O
• InChI: InChI=1S/C15H28O3/c1-13(2,17)10-6-9-14(3)7-5-8-15(4,18)12(14)11(10)16/h10-12,16-18H,5-9H2,1-4H3/t10-,11+,12-,14-,15-/m1/s1
• InChI Key: DMJVEWLHVIFEJI-BUONHZGMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₃
• Molecular Weight: 256.38 g/mol
• Exact Mass: 256.20384475 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• 41929-25-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.6808	68.08%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5442	54.42%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9479	94.79%
OATP1B3 inhibitior	+	0.9558	95.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8488	84.88%
P-glycoprotein inhibitior	-	0.9150	91.50%
P-glycoprotein substrate	-	0.8913	89.13%
CYP3A4 substrate	+	0.5298	52.98%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.7034	70.34%
CYP3A4 inhibition	-	0.8570	85.70%
CYP2C9 inhibition	-	0.7375	73.75%
CYP2C19 inhibition	-	0.8474	84.74%
CYP2D6 inhibition	-	0.9615	96.15%
CYP1A2 inhibition	-	0.7022	70.22%
CYP2C8 inhibition	-	0.8359	83.59%
CYP inhibitory promiscuity	-	0.9260	92.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6529	65.29%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.6384	63.84%
Skin irritation	+	0.5276	52.76%
Skin corrosion	-	0.9118	91.18%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7198	71.98%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6019	60.19%
skin sensitisation	-	0.6239	62.39%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7369	73.69%
Acute Oral Toxicity (c)	III	0.5114	51.14%
Estrogen receptor binding	-	0.4869	48.69%
Androgen receptor binding	-	0.6415	64.15%
Thyroid receptor binding	-	0.4881	48.81%
Glucocorticoid receptor binding	-	0.4896	48.96%
Aromatase binding	-	0.6960	69.60%
PPAR gamma	-	0.7812	78.12%
Honey bee toxicity	-	0.9244	92.44%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9475	94.75%

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	97.59%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.74%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.50%	91.11%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	87.34%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.23%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.10%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.64%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.08%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.52%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	83.42%	95.38%
CHEMBL2581	P07339	Cathepsin D	83.28%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.51%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	80.19%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.05%	100.00%

Plants that contains it

• Agathosma betulina
• Aglaia lawii
• Amaioua guianensis
• Arnica sachalinensis
• Artemisia pygmaea
• Baccharis santelicis
• Berchemia floribunda
• Betula maximowicziana
• Calanthe arisanensis
• Choisya arizonica
• Chrysosplenium oppositifolium
• Dysphania botrys
• Dysphania procera
• Epimedium sagittatum
• Eriogonum nudum
• Erythrina sandwicensis
• Euphorbia balsamifera
• Hemionitis cairon
• Hyacinthoides hispanica
• Hygrophila polysperma
• Incarvillea emodi
• Klasea erucifolia
• Mucuna sloanei
• Nervilia fordii
• Packera coahuilensis
• Picea sitchensis
• Pittosporum viridiflorum
• Pseudocedrela kotschyi
• Pseudotaxus chienii
• Roldana barba-johannis
• Rothmannia urcelliformis
• Santolina canescens
• Santolina rosmarinifolia
• Senecio ruwenzoriensis
• Swertia decora
• Taraxacum platycarpum
• Tritomaria quinquedentata
• Veratrum viride var. eschscholtzianum
• Wurfbainia longiligularis
• Wurfbainia villosa
• Wurfbainia villosa var. xanthioides

Cross-Links

• PubChem: 14167388
• NPASS: NPC3936
• LOTUS: LTS0274059
• wikiData: Q104985123