Ferrugicadinol

Details

• Internal ID: 320422dd-bcea-4db4-aec8-bb7580ebe236
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4bS,8aS,10S)-10-[[(4aR,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
• SMILES (Canonical): CC(C)C1CCC(C2C1C=C(CC2)CC3CC4C(CCCC4(C5=CC(=C(C=C35)C(C)C)O)C)(C)C)(C)O
• SMILES (Isomeric): CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1C=C(CC2)C[C@@H]3C[C@@H]4[C@](CCCC4(C)C)(C5=CC(=C(C=C35)C(C)C)O)C)(C)O
• InChI: InChI=1S/C35H54O2/c1-21(2)25-12-15-35(8,37)29-11-10-23(17-28(25)29)16-24-18-32-33(5,6)13-9-14-34(32,7)30-20-31(36)26(22(3)4)19-27(24)30/h17,19-22,24-25,28-29,32,36-37H,9-16,18H2,1-8H3/t24-,25+,28+,29-,32+,34-,35-/m1/s1
• InChI Key: ZBJRPMGEEOSMIM-IKCQQGRZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₂
• Molecular Weight: 506.80 g/mol
• Exact Mass: 506.412380961 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 9.50
• Atomic LogP (AlogP): 9.25
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• Sugikurojin G
• CHEMBL465221
• (4bS,8aS,10S)-10-[[(4aR,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5349	53.49%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7519	75.19%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8445	84.45%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9701	97.01%
P-glycoprotein inhibitior	+	0.6271	62.71%
P-glycoprotein substrate	+	0.6098	60.98%
CYP3A4 substrate	+	0.7060	70.60%
CYP2C9 substrate	+	0.6484	64.84%
CYP2D6 substrate	-	0.6679	66.79%
CYP3A4 inhibition	-	0.5940	59.40%
CYP2C9 inhibition	-	0.8455	84.55%
CYP2C19 inhibition	+	0.5116	51.16%
CYP2D6 inhibition	-	0.9056	90.56%
CYP1A2 inhibition	+	0.6544	65.44%
CYP2C8 inhibition	+	0.7629	76.29%
CYP inhibitory promiscuity	+	0.6640	66.40%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7111	71.11%
Carcinogenicity (trinary)	Non-required	0.6311	63.11%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9403	94.03%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9536	95.36%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7399	73.99%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5321	53.21%
skin sensitisation	-	0.5392	53.92%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8056	80.56%
Acute Oral Toxicity (c)	III	0.7431	74.31%
Estrogen receptor binding	+	0.8225	82.25%
Androgen receptor binding	+	0.6984	69.84%
Thyroid receptor binding	+	0.6773	67.73%
Glucocorticoid receptor binding	+	0.8744	87.44%
Aromatase binding	+	0.7772	77.72%
PPAR gamma	+	0.6415	64.15%
Honey bee toxicity	-	0.7714	77.14%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9973	99.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.03%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.78%	93.99%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.73%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.57%	96.09%
CHEMBL1978	P11511	Cytochrome P450 19A1	94.97%	91.76%
CHEMBL2581	P07339	Cathepsin D	93.43%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	92.96%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	92.54%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.22%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.24%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.10%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.83%	94.45%
CHEMBL261	P00915	Carbonic anhydrase I	88.79%	96.76%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.04%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.01%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.28%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.99%	99.15%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.94%	91.03%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	85.78%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.72%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.38%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.64%	96.77%

Plants that contains it

• Breonia chinensis
• Calocedrus formosana
• Campylotropis hirtella
• Ceropegia dichotoma
• Crinum moorei
• Crotalaria candicans
• Cryptomeria japonica
• Dendrobium loddigesii
• Distephanus angulifolius
• Eucalyptus apodophylla
• Glaucium oxylobum
• Glycosmis macrophylla
• Gypsophila perfoliata
• Hypericum polyanthemum
• Juniperus drupacea
• Lophostemon confertus
• Mentha × gentilis
• Ononis spinosa
• Orbivestus karaguensis
• Pentaclethra macrophylla
• Periploca sepium
• Pinalia japonica
• Plectranthus hereroensis
• Pterocaulon virgatum
• Rhodiola semenovii
• Salvia sessei
• Sonneratia caseolaris
• Stephania zippeliana
• Veronica polita

Cross-Links

• PubChem: 11562492
• NPASS: NPC93071
• ChEMBL: CHEMBL465221
• LOTUS: LTS0012256
• wikiData: Q105370664