(+)-gamma-Bulgarene

Details

• Internal ID: 25900eca-85bc-45cd-910d-f25d4c3f3043
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,4aS,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
• SMILES (Canonical): CC1=CC2C(CC1)C(=C)CCC2C(C)C
• SMILES (Isomeric): CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)C
• InChI: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15+/m0/s1
• InChI Key: WRHGORWNJGOVQY-RRFJBIMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.9185	91.85%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5920	59.20%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9099	90.99%
OATP1B3 inhibitior	+	0.9000	90.00%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9137	91.37%
P-glycoprotein inhibitior	-	0.9305	93.05%
P-glycoprotein substrate	-	0.8949	89.49%
CYP3A4 substrate	-	0.5538	55.38%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.6973	69.73%
CYP3A4 inhibition	-	0.8918	89.18%
CYP2C9 inhibition	-	0.7328	73.28%
CYP2C19 inhibition	-	0.6227	62.27%
CYP2D6 inhibition	-	0.9229	92.29%
CYP1A2 inhibition	-	0.6706	67.06%
CYP2C8 inhibition	-	0.9315	93.15%
CYP inhibitory promiscuity	-	0.6044	60.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4535	45.35%
Eye corrosion	-	0.8413	84.13%
Eye irritation	+	0.7076	70.76%
Skin irritation	-	0.5449	54.49%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6865	68.65%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.8644	86.44%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.5886	58.86%
Acute Oral Toxicity (c)	III	0.7950	79.50%
Estrogen receptor binding	-	0.9285	92.85%
Androgen receptor binding	+	0.5242	52.42%
Thyroid receptor binding	-	0.7226	72.26%
Glucocorticoid receptor binding	-	0.6471	64.71%
Aromatase binding	-	0.8363	83.63%
PPAR gamma	-	0.8442	84.42%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	87.28%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.78%	97.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.84%	97.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.49%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.72%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.47%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.32%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.17%	97.79%
CHEMBL1871	P10275	Androgen Receptor	81.83%	96.43%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.76%	93.56%

Plants that contains it

• Capillipedium parviflorum
• Cedrus libani
• Cistus creticus
• Commiphora kataf
• Cryptomeria japonica
• Cyperus rotundus
• Ferula feruloides
• Frullania fragilifolia
• Gackstroemia magellanica
• Marsupella emarginata
• Picea abies
• Piper obliquum

Cross-Links

• PubChem: 12313023
• LOTUS: LTS0099302
• wikiData: Q105311291