PlantaeDB Logo
Login Sign-up

1,4,7,10,12,15,19,25,28-Nonamethyl-33-(2-methylhex-4-enyl)-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Table of Contents

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 45d1f84a-129e-47d1-92ad-c53d76cf4ef5
Taxonomy Organic acids and derivatives > Peptidomimetics > Peptoid-peptide hybrids > Cyclosporins
IUPAC Name 1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-enyl)-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES (Canonical) CC=CCC(C)CC1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)C
SMILES (Isomeric) CC=CCC(C)CC1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)C
InChI InChI=1S/C63H113N11O11/c1-26-27-28-42(16)33-47-57(79)66-51(39(10)11)61(83)68(19)34-50(75)69(20)45(29-35(2)3)56(78)67-52(40(12)13)62(84)70(21)46(30-36(4)5)55(77)64-43(17)54(76)65-44(18)58(80)72(23)48(31-37(6)7)59(81)73(24)49(32-38(8)9)60(82)74(25)53(41(14)15)63(85)71(47)22/h26-27,35-49,51-53H,28-34H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)
InChI Key CWJWQZBYLBCRQL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C63H113N11O11
Molecular Weight 1200.60 g/mol
Exact Mass 1199.86210346 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 8.40
Atomic LogP (AlogP) 4.54
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1,4,7,10,12,15,19,25,28-Nonamethyl-33-(2-methylhex-4-enyl)-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7094 70.94%
Caco-2 - 0.8553 85.53%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5307 53.07%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior - 0.3918 39.18%
OATP1B3 inhibitior + 0.8424 84.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9553 95.53%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate + 0.7570 75.70%
CYP3A4 substrate + 0.7048 70.48%
CYP2C9 substrate - 0.6667 66.67%
CYP2D6 substrate - 0.8622 86.22%
CYP3A4 inhibition - 0.9059 90.59%
CYP2C9 inhibition - 0.9119 91.19%
CYP2C19 inhibition - 0.8823 88.23%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.9405 94.05%
CYP2C8 inhibition - 0.5951 59.51%
CYP inhibitory promiscuity - 0.9967 99.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6159 61.59%
Eye corrosion - 0.9782 97.82%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.7324 73.24%
Skin corrosion - 0.8990 89.90%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6488 64.88%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation - 0.8862 88.62%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6292 62.92%
Acute Oral Toxicity (c) III 0.6967 69.67%
Estrogen receptor binding + 0.7759 77.59%
Androgen receptor binding + 0.7164 71.64%
Thyroid receptor binding + 0.6440 64.40%
Glucocorticoid receptor binding + 0.7199 71.99%
Aromatase binding + 0.6163 61.63%
PPAR gamma + 0.7952 79.52%
Honey bee toxicity - 0.7976 79.76%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.4097 40.97%

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
CHEMBL2581 P07339 Cathepsin D 98.86% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.50% 97.25%
CHEMBL1949 P62937 Cyclophilin A 98.42% 98.57%
CHEMBL4072 P07858 Cathepsin B 95.79% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.78% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.49% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.92% 96.31%
CHEMBL321 P14780 Matrix metalloproteinase 9 93.82% 92.12%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.83% 94.66%
CHEMBL332 P03956 Matrix metalloproteinase-1 91.07% 94.50%
CHEMBL1937 Q92769 Histone deacetylase 2 90.83% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.79% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.54% 90.71%
CHEMBL283 P08254 Matrix metalloproteinase 3 89.37% 97.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.57% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.56% 97.09%
CHEMBL3869 P50281 Matrix metalloproteinase 14 86.50% 93.10%
CHEMBL228 P31645 Serotonin transporter 86.09% 95.51%
CHEMBL255 P29275 Adenosine A2b receptor 85.70% 98.59%
CHEMBL4208 P20618 Proteasome component C5 85.67% 90.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.87% 90.24%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.65% 88.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.13% 90.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.08% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.88% 93.40%

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.
There are no matching plants.

Cross-Links

Top
PubChem 163021831
LOTUS LTS0064960
wikiData Q104971324