Scabronine F

Details

• Internal ID: f954d7c2-b611-497e-8571-f634078a8c31
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3aS,5aR,6S)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid
• SMILES (Canonical): CC(C)C1=C2C3=CC=C(CC(C3(CCC2(CC1)C(=O)O)C)O)C=O
• SMILES (Isomeric): CC(C)C1=C2C3=CC=C(C[C@@H]([C@@]3(CC[C@]2(CC1)C(=O)O)C)O)C=O
• InChI: InChI=1S/C20H26O4/c1-12(2)14-6-7-20(18(23)24)9-8-19(3)15(17(14)20)5-4-13(11-21)10-16(19)22/h4-5,11-12,16,22H,6-10H2,1-3H3,(H,23,24)/t16-,19+,20-/m0/s1
• InChI Key: ALNWABXUYKIYJF-DBVUQKKJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.6674	66.74%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8443	84.43%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8366	83.66%
OATP1B3 inhibitior	-	0.2759	27.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5071	50.71%
BSEP inhibitior	-	0.5750	57.50%
P-glycoprotein inhibitior	-	0.8616	86.16%
P-glycoprotein substrate	-	0.6356	63.56%
CYP3A4 substrate	+	0.5861	58.61%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8997	89.97%
CYP3A4 inhibition	-	0.9057	90.57%
CYP2C9 inhibition	-	0.7770	77.70%
CYP2C19 inhibition	-	0.9312	93.12%
CYP2D6 inhibition	-	0.9504	95.04%
CYP1A2 inhibition	-	0.8115	81.15%
CYP2C8 inhibition	-	0.7020	70.20%
CYP inhibitory promiscuity	-	0.9545	95.45%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6687	66.87%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9223	92.23%
Skin irritation	+	0.6767	67.67%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	-	0.7737	77.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4779	47.79%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5291	52.91%
skin sensitisation	-	0.5956	59.56%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6294	62.94%
Acute Oral Toxicity (c)	III	0.5309	53.09%
Estrogen receptor binding	-	0.5464	54.64%
Androgen receptor binding	+	0.5576	55.76%
Thyroid receptor binding	+	0.7439	74.39%
Glucocorticoid receptor binding	+	0.8550	85.50%
Aromatase binding	-	0.5681	56.81%
PPAR gamma	+	0.6267	62.67%
Honey bee toxicity	-	0.8681	86.81%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.93%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.37%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.74%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.53%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.33%	95.50%
CHEMBL1914	P06276	Butyrylcholinesterase	87.96%	95.00%
CHEMBL5028	O14672	ADAM10	85.99%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.45%	90.71%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.26%	94.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.96%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.75%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.69%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9973912
• LOTUS: LTS0012858
• wikiData: Q77310222