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11beta-acetoxyisoaustinone ID: ALA4543270
PubChem CID: 155510558
Max Phase: Preclinical
Molecular Formula: C27H32O8
Molecular Weight: 484.55
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C=C1[C@]2(C)C(=O)[C@]3(O)[C@@H](C)OC(=O)[C@]13[C@@]1(C)CC[C@@]3(C=CC(=O)OC3(C)C)C(C)=C1[C@@H]2OC(C)=O
Standard InChI: InChI=1S/C27H32O8/c1-13-18-19(34-16(4)28)24(8)14(2)26(21(31)33-15(3)27(26,32)20(24)30)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3/t15-,19+,23+,24+,25+,26+,27-/m1/s1
Standard InChI Key: DBPLAZICOMCSTQ-ZYARQYSDSA-N
Molfile:
RDKit 2D
35 39 0 0 0 0 0 0 0 0999 V2000
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5.0370 -5.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2512 -6.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0370 -5.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7506 -5.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4612 -5.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0340 -4.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 -5.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 -5.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3271 -6.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3271 -4.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7509 -3.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4623 -4.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1711 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1748 -3.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4633 -2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7483 -3.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 -6.3526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3183 -3.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 -2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1918 -3.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6811 -2.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0667 -2.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6620 -1.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5493 -4.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6426 -4.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3755 -4.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1203 -5.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4679 -4.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7423 -4.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4558 -1.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0330 -1.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3174 -1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7487 -1.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9890 -3.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 1 0
4 7 1 0
5 6 1 0
6 13 1 0
12 7 2 0
8 9 1 0
8 11 2 0
9 10 1 0
10 2 1 0
2 4 1 0
4 11 1 1
12 13 1 0
12 17 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
9 18 2 0
7 19 1 0
17 20 1 6
14 21 1 0
15 22 2 0
23 21 1 0
23 24 2 0
14 25 1 6
21 26 1 0
25 27 1 0
27 26 1 0
25 28 2 0
26 29 1 1
13 30 1 6
16 31 1 6
20 32 1 0
32 33 1 0
32 34 2 0
21 35 1 1
16 23 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 484.55Molecular Weight (Monoisotopic): 484.2097AlogP: 2.73#Rotatable Bonds: 1Polar Surface Area: 116.20Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.42CX Basic pKa: ┄CX LogP: 2.56CX LogD: 2.56Aromatic Rings: ┄Heavy Atoms: 35QED Weighted: 0.34Np Likeness Score: 2.24
References 1. Bai M, Zheng CJ, Huang GL, Mei RQ, Wang B, Luo YP, Zheng C, Niu ZG, Chen GY.. (2019) Bioactive Meroterpenoids and Isocoumarins from the Mangrove-Derived Fungus Penicillium sp. TGM112., 82 (5): [PMID:30990038 ] [10.1021/acs.jnatprod.8b00866 ]