9,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one

Details

• Internal ID: d12a46b3-3b8d-4297-ba15-7b762fd5a7a6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
• IUPAC Name: 9,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one
• InChI: InChI=1S/C25H38O4/c1-22(2)15-8-10-24(4)16-7-6-14-13-29-21(28)20(14)25(16,5)19(27)12-17(24)23(15,3)11-9-18(22)26/h15-19,26-27H,6-13H2,1-5H3
• InChI Key: IELITCZHWCOSJX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₄
• Molecular Weight: 402.60 g/mol
• Exact Mass: 402.27700969 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.24
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.5864	58.64%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8682	86.82%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.9302	93.02%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5958	59.58%
BSEP inhibitior	+	0.9459	94.59%
P-glycoprotein inhibitior	-	0.7127	71.27%
P-glycoprotein substrate	-	0.8432	84.32%
CYP3A4 substrate	+	0.6667	66.67%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.7013	70.13%
CYP2C9 inhibition	-	0.8802	88.02%
CYP2C19 inhibition	-	0.9281	92.81%
CYP2D6 inhibition	-	0.9223	92.23%
CYP1A2 inhibition	-	0.8436	84.36%
CYP2C8 inhibition	-	0.8503	85.03%
CYP inhibitory promiscuity	-	0.8778	87.78%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5333	53.33%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8774	87.74%
Skin irritation	+	0.5608	56.08%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4936	49.36%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5083	50.83%
skin sensitisation	-	0.8066	80.66%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6346	63.46%
Acute Oral Toxicity (c)	III	0.6695	66.95%
Estrogen receptor binding	+	0.6705	67.05%
Androgen receptor binding	+	0.6217	62.17%
Thyroid receptor binding	+	0.7342	73.42%
Glucocorticoid receptor binding	+	0.8202	82.02%
Aromatase binding	+	0.7854	78.54%
PPAR gamma	+	0.5202	52.02%
Honey bee toxicity	-	0.8312	83.12%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9932	99.32%

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	95.13%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.59%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.34%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.98%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.93%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.83%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.21%	99.23%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	84.81%	88.84%
CHEMBL226	P30542	Adenosine A1 receptor	84.59%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.44%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.38%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73081911
• LOTUS: LTS0165280
• wikiData: Q105111832