Phyllocladene

Details

• Internal ID: a95bfac4-1b8e-4cfb-86b0-ae397fa4c4e0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,4S,9S,10S,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
• SMILES (Canonical): CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CC[C@]34[C@@H]2CC[C@H](C3)C(=C)C4)(C)C
• InChI: InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16+,17-,19+,20-/m1/s1
• InChI Key: ONVABDHFQKWOSV-FPPGBKCQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂
• Molecular Weight: 272.50 g/mol
• Exact Mass: 272.250401021 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.98
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 13850-19-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.7656	76.56%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.7161	71.61%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9129	91.29%
OATP1B3 inhibitior	+	0.8779	87.79%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7501	75.01%
P-glycoprotein inhibitior	-	0.8123	81.23%
P-glycoprotein substrate	-	0.8562	85.62%
CYP3A4 substrate	+	0.5685	56.85%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.7518	75.18%
CYP3A4 inhibition	-	0.8496	84.96%
CYP2C9 inhibition	-	0.6889	68.89%
CYP2C19 inhibition	-	0.5953	59.53%
CYP2D6 inhibition	-	0.9178	91.78%
CYP1A2 inhibition	-	0.8006	80.06%
CYP2C8 inhibition	-	0.6814	68.14%
CYP inhibitory promiscuity	-	0.6220	62.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4841	48.41%
Eye corrosion	-	0.9468	94.68%
Eye irritation	+	0.7231	72.31%
Skin irritation	-	0.6005	60.05%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3611	36.11%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.7788	77.88%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5865	58.65%
Acute Oral Toxicity (c)	III	0.8450	84.50%
Estrogen receptor binding	+	0.6467	64.67%
Androgen receptor binding	-	0.5318	53.18%
Thyroid receptor binding	+	0.5489	54.89%
Glucocorticoid receptor binding	+	0.6781	67.81%
Aromatase binding	+	0.6172	61.72%
PPAR gamma	-	0.7568	75.68%
Honey bee toxicity	-	0.8504	85.04%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
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	98.22%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.24%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.10%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.88%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.56%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.31%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.29%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.01%	95.89%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	83.68%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	83.45%	95.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.76%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.25%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.84%	99.18%

Plants that contains it

• Breonia chinensis
• Campylotropis hirtella
• Ceropegia dichotoma
• Crinum moorei
• Crotalaria candicans
• Cryptomeria japonica
• Cupressus macrocarpa
• Dacrydium cupressinum
• Dendrobium loddigesii
• Distephanus angulifolius
• Dysoxylum lenticellare
• Espeletia schultzii
• Eucalyptus apodophylla
• Glycosmis macrophylla
• Gypsophila perfoliata
• Halocarpus bidwillii
• Halocarpus biformis
• Hypericum polyanthemum
• Juniperus drupacea
• Lepidothamnus intermedius
• Lophomyrtus bullata
• Lophostemon confertus
• Manoao colensoi
• Mentha × gentilis
• Ononis spinosa
• Orbivestus karaguensis
• Pentaclethra macrophylla
• Periploca sepium
• Pinalia japonica
• Plectranthus hereroensis
• Prumnopitys andina
• Prumnopitys ferruginoides
• Pterocaulon virgatum
• Rhodiola semenovii
• Salvia sessei
• Sonneratia caseolaris
• Stephania zippeliana
• Veronica polita

Cross-Links

• PubChem: 101289537
• NPASS: NPC69282
• LOTUS: LTS0003517
• wikiData: Q104253396