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KOLAVENIC ACID
ID: ALA1517738
Max Phase: Preclinical
Molecular Formula: C20H32O2
Molecular Weight: 304.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@H](C)CC[C@@]12C
Standard InChI: InChI=1S/C20H32O2/c1-14(13-18(21)22)9-11-19(4)16(3)10-12-20(5)15(2)7-6-8-17(19)20/h7,13,16-17H,6,8-12H2,1-5H3,(H,21,22)/b14-13+/t16-,17-,19+,20+/m1/s1
Standard InChI Key: NLVMTSRTOGOFQD-MWRQYBNOSA-N
Associated Targets(Human)
15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
X-box-binding protein 1 1001 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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MDA-MB-231 73002 Activities
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WI-38 2654 Activities
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Kinesin-like protein KIFC1 51 Activities
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Associated Targets(non-human)
DNA damage-inducible transcript 3 protein 953 Activities
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Botrytis cinerea 4183 Activities
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Colletotrichum fragariae 147 Activities
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Diaporthe ampelina 88 Activities
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Colletotrichum acutatum 300 Activities
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Colletotrichum gloeosporioides 560 Activities
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Phomopsis obscurans 86 Activities
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Fusarium oxysporum 3998 Activities
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Streptococcus mutans 2687 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 304.47 | Molecular Weight (Monoisotopic): 304.2402 | AlogP: 5.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.84 | CX Basic pKa: | CX LogP: 5.42 | CX LogD: 2.90 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: 3.16 |
References
| 1. PubChem BioAssay data set, |
| 2. Salah MA, Bedir E, Toyang NJ, Khan IA, Harries MD, Wedge DE.. (2003) Antifungal clerodane diterpenes from Macaranga monandra (L) Muell. et Arg. (Euphorbiaceae)., 51 (26): [PMID:14664515] [10.1021/jf034682w] |
| 3. Khan AK, Ahmed A, Hussain M, Khan IA, Ali SA, Farooq AD, Faizi S.. (2017) Antibiofilm potential of 16-oxo-cleroda-3, 13(14) E-diene-15 oic acid and its five new γ-amino γ-lactone derivatives against methicillin resistant Staphylococcus aureus and Streptococcus mutans., 138 [PMID:28692914] [10.1016/j.ejmech.2017.06.065] |
| 4. Kurisawa N, Yukawa M, Koshino H, Onodera T, Toda T, Kimura KI.. (2020) Kolavenic acid analog restores growth in HSET-overproducing fission yeast cells and multipolar mitosis in MDA-MB-231 human cells., 28 (1): [PMID:31753800] [10.1016/j.bmc.2019.115154] |
Source
Source(2):