Chrodrimanin M

Details

• Internal ID: a1d602dc-ebe8-4357-b257-809895308b67
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (1S,6R,14R,15S,17S,19S,21S,22S)-10,15,19,21-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-8-one
• InChI: InChI=1S/C25H34O7/c1-11-6-13-12-7-17-24(4)16(23(2,3)18(27)10-19(24)28)9-20(29)25(17,5)32-15(12)8-14(26)21(13)22(30)31-11/h8,11,16-20,26-29H,6-7,9-10H2,1-5H3/t11-,16+,17+,18+,19+,20+,24+,25-/m1/s1
• InChI Key: IUIGVEPUMGGBCD-RQBXVHKDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₇
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.23045342 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9432	94.32%
Caco-2	-	0.5854	58.54%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6322	63.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8301	83.01%
OATP1B3 inhibitior	+	0.9263	92.63%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8647	86.47%
P-glycoprotein inhibitior	-	0.6269	62.69%
P-glycoprotein substrate	-	0.6858	68.58%
CYP3A4 substrate	+	0.6342	63.42%
CYP2C9 substrate	+	0.8188	81.88%
CYP2D6 substrate	-	0.8140	81.40%
CYP3A4 inhibition	-	0.8318	83.18%
CYP2C9 inhibition	-	0.9231	92.31%
CYP2C19 inhibition	-	0.9108	91.08%
CYP2D6 inhibition	-	0.8667	86.67%
CYP1A2 inhibition	-	0.6137	61.37%
CYP2C8 inhibition	-	0.6075	60.75%
CYP inhibitory promiscuity	-	0.9484	94.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6321	63.21%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8726	87.26%
Skin irritation	-	0.6591	65.91%
Skin corrosion	-	0.9204	92.04%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4288	42.88%
Micronuclear	-	0.6641	66.41%
Hepatotoxicity	-	0.5967	59.67%
skin sensitisation	-	0.8323	83.23%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4679	46.79%
Acute Oral Toxicity (c)	III	0.5796	57.96%
Estrogen receptor binding	+	0.6770	67.70%
Androgen receptor binding	+	0.6617	66.17%
Thyroid receptor binding	+	0.6080	60.80%
Glucocorticoid receptor binding	+	0.7926	79.26%
Aromatase binding	+	0.7287	72.87%
PPAR gamma	+	0.6436	64.36%
Honey bee toxicity	-	0.6870	68.70%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9814	98.14%

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	99.40%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.93%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.32%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.57%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.95%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.41%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.00%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.95%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.87%	93.40%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.65%	85.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.82%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	82.54%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.36%	94.45%
CHEMBL2535	P11166	Glucose transporter	81.13%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132967436
• LOTUS: LTS0154676
• wikiData: Q105120581