Isoiridogermanal

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	f858fd75-5529-43a9-a9c2-d25dd74d6b70
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name	(2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
SMILES (Canonical)	CC(=CCCC(=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)O)C)C
SMILES (Isomeric)	CC(=CCC/C(=C/C[C@H](/C(=C/CC[C@]1([C@@H](/C(=C(/C)\C=O)/CC[C@]1(C)O)CCCO)C)/C)O)/C)C
InChI	InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13+,26-25-/t27-,28-,29+,30+/m1/s1
InChI Key	KVTCHSWVSFQOTP-YFPNSAJKSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

Top

Molecular Formula	C₃₀H₅₀O₄
Molecular Weight	474.70 g/mol
Exact Mass	474.37091007 g/mol
Topological Polar Surface Area (TPSA)	77.80 Å²
XlogP	5.80
Atomic LogP (AlogP)	6.61
H-Bond Acceptor	4
H-Bond Donor	3
Rotatable Bonds	13

Synonyms

Top

86293-25-6

Propanal, 2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-3,4-dimethylcyclohexylidene]-, (2Z)-

CHEMBL463402

DTXSID001316765

AKOS040761892

(+)-16-Hydroxyiridal (Isoiridogermanal)

(2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	-	0.5937	59.37%
Blood Brain Barrier	-	0.5365	53.65%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8657	86.57%
OATP2B1 inhibitior	-	0.5723	57.23%
OATP1B1 inhibitior	+	0.8756	87.56%
OATP1B3 inhibitior	+	0.9165	91.65%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5798	57.98%
BSEP inhibitior	+	0.9730	97.30%
P-glycoprotein inhibitior	+	0.7148	71.48%
P-glycoprotein substrate	+	0.5224	52.24%
CYP3A4 substrate	+	0.6917	69.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8665	86.65%
CYP3A4 inhibition	-	0.6522	65.22%
CYP2C9 inhibition	-	0.8332	83.32%
CYP2C19 inhibition	-	0.9187	91.87%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.8872	88.72%
CYP2C8 inhibition	+	0.4580	45.80%
CYP inhibitory promiscuity	-	0.9009	90.09%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.6886	68.86%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9268	92.68%
Skin irritation	-	0.6638	66.38%
Skin corrosion	-	0.9840	98.40%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8437	84.37%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6072	60.72%
skin sensitisation	-	0.5585	55.85%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6473	64.73%
Acute Oral Toxicity (c)	III	0.7673	76.73%
Estrogen receptor binding	+	0.8087	80.87%
Androgen receptor binding	+	0.6217	62.17%
Thyroid receptor binding	+	0.6415	64.15%
Glucocorticoid receptor binding	+	0.6819	68.19%
Aromatase binding	+	0.7403	74.03%
PPAR gamma	+	0.7198	71.98%
Honey bee toxicity	-	0.7820	78.20%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9673	96.73%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.05%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.37%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.59%	91.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.13%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.91%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.66%	92.86%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.12%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.44%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.28%	93.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.83%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.63%	96.90%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.72%	97.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.27%	97.50%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Iris pallida subsp. cengialti