CID 16396350

Details

• Internal ID: 609e15d8-eb0c-4e34-8678-a7d86b88b819
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2S,7S)-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane
• SMILES (Canonical): CC1(CCCC2(C3C1C(C2=C)CC3)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]3C1CCC3C2=C)(C)C
• InChI: InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11?,12?,13-,15+/m0/s1
• InChI Key: PDSNLYSELAIEBU-NSOJWWLLSA-N
• Popularity: 53 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: 5.10
• Atomic LogP (AlogP): 4.42
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 475-20-7
• AKOS030490876

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.7297	72.97%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.7752	77.52%
OATP2B1 inhibitior	-	0.8448	84.48%
OATP1B1 inhibitior	+	0.8707	87.07%
OATP1B3 inhibitior	+	0.8296	82.96%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8896	88.96%
P-glycoprotein inhibitior	-	0.9267	92.67%
P-glycoprotein substrate	-	0.9392	93.92%
CYP3A4 substrate	+	0.5362	53.62%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.7441	74.41%
CYP3A4 inhibition	-	0.8639	86.39%
CYP2C9 inhibition	-	0.7857	78.57%
CYP2C19 inhibition	-	0.7457	74.57%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.7484	74.84%
CYP2C8 inhibition	-	0.6354	63.54%
CYP inhibitory promiscuity	-	0.6722	67.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.4950	49.50%
Eye corrosion	-	0.9480	94.80%
Eye irritation	+	0.9708	97.08%
Skin irritation	+	0.5266	52.66%
Skin corrosion	-	0.9769	97.69%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5492	54.92%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6517	65.17%
skin sensitisation	+	0.8187	81.87%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.4655	46.55%
Acute Oral Toxicity (c)	III	0.7957	79.57%
Estrogen receptor binding	-	0.8790	87.90%
Androgen receptor binding	+	0.5904	59.04%
Thyroid receptor binding	-	0.8098	80.98%
Glucocorticoid receptor binding	-	0.6194	61.94%
Aromatase binding	-	0.7369	73.69%
PPAR gamma	-	0.8146	81.46%
Honey bee toxicity	-	0.8612	86.12%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.9200	92.00%
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	93.78%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.84%	91.11%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	89.81%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.00%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.57%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.50%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.10%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.15%	99.18%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.06%	92.94%
CHEMBL238	Q01959	Dopamine transporter	83.97%	95.88%
CHEMBL233	P35372	Mu opioid receptor	83.63%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	82.57%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.53%	95.50%

Plants that contains it

• Abies nordmanniana
• Abies pinsapo
• Abies sibirica
• Achyrospermum africanum
• Aglaia odoratissima
• Aloysia citrodora
• Artemisia sericea
• Artemisia xerophytica
• Arum maculatum
• Asarum asperum
• Azadirachta indica
• Bellardia trixago
• Cannabis sativa
• Chamaecyparis obtusa
• Chamaecyparis pisifera
• Cistus × incanus
• Citrus × aurantium
• Cryptomeria japonica
• Cynara cardunculus
• Dacrydium cupressinum
• Gnephosis arachnoidea
• Halocarpus bidwillii
• Halocarpus biformis
• Inula helenium
• Larix gmelinii var. gmelinii
• Larix gmelinii var. olgensis
• Larix kaempferi
• Larix laricina
• Larix sibirica
• Lepechinia chamaedryoides
• Leplaea cedrata
• Metacalypogeia alternifolia
• Myrrhis odorata
• Nigella sativa
• Ocimum gratissimum subsp. gratissimum
• Picea koraiensis
• Pinus brutia var. eldarica
• Pinus caribaea
• Pinus densiflora
• Pinus heldreichii
• Pinus massoniana
• Pinus ponderosa
• Pinus pumila
• Pinus sylvestris
• Psiadia altissima
• Rhododendron mucronulatum
• Scapania undulata
• Sideritis lyciae
• Sideritis tragoriganum
• Solanum habrochaites
• Theobroma simiarum
• Trifolium pratense
• Zanthoxylum kauaense
• Zanthoxylum zanthoxyloides
• Zea mays

Cross-Links

• PubChem: 16396350
• LOTUS: LTS0085446
• wikiData: Q104249690