Germanicol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	eb2258fe-2489-4163-9ad5-ce5b1334d35c
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-ol
SMILES (Canonical)	CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)C
SMILES (Isomeric)	C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C
InChI	InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1
InChI Key	QMUXVPRGNJLGRT-PNTWTTAKSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₅₀O
Molecular Weight	426.70 g/mol
Exact Mass	426.386166214 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	9.40
Atomic LogP (AlogP)	8.17
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

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465-02-1

(3beta)-olean-18-en-3-ol

olean-18-en-3beta-ol

(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-ol

5alpha-olean-18-en-3beta-ol

7NEX9512DZ

CHEBI:62455

Olean-18-en-3-ol, (3beta)-

MOROL

Olean-18-en-3-ol

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5954	59.54%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5374	53.74%
OATP2B1 inhibitior	-	0.8660	86.60%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	+	0.9680	96.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8138	81.38%
P-glycoprotein inhibitior	-	0.7325	73.25%
P-glycoprotein substrate	-	0.8683	86.83%
CYP3A4 substrate	+	0.6391	63.91%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.8699	86.99%
CYP2C9 inhibition	-	0.7983	79.83%
CYP2C19 inhibition	-	0.6636	66.36%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.8575	85.75%
CYP2C8 inhibition	-	0.7428	74.28%
CYP inhibitory promiscuity	-	0.7882	78.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5745	57.45%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9377	93.77%
Skin irritation	+	0.6645	66.45%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6611	66.11%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7249	72.49%
skin sensitisation	+	0.6420	64.20%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8396	83.96%
Acute Oral Toxicity (c)	III	0.8299	82.99%
Estrogen receptor binding	+	0.8466	84.66%
Androgen receptor binding	+	0.7012	70.12%
Thyroid receptor binding	+	0.6942	69.42%
Glucocorticoid receptor binding	+	0.8612	86.12%
Aromatase binding	+	0.7181	71.81%
PPAR gamma	-	0.4836	48.36%
Honey bee toxicity	-	0.8127	81.27%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9875	98.75%

Targets

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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	92.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.84%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.45%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.10%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.46%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.39%	95.89%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.06%	85.30%
CHEMBL2581	P07339	Cathepsin D	83.91%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.93%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.91%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.70%	94.45%

Plants that contains it

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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.

Barringtonia asiatica

Barringtonia racemosa

Camellia japonica

Camellia sasanqua

Chrysolaena propinqua

Euphorbia pulcherrima