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Trichoverritone ID: ALA4540831
PubChem CID: 155550624
Max Phase: Preclinical
Molecular Formula: C35H46O11
Molecular Weight: 642.74
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@@H](OCCC4=CC(=O)OC4)[C@@H](C)O)[C@](C)([C@@]2(COC(=O)/C=C(\C)CCO)CC1)[C@@]31CO1
Standard InChI: InChI=1S/C35H46O11/c1-22-9-12-34(20-43-31(39)16-23(2)10-13-36)28(15-22)45-29-18-27(33(34,4)35(29)21-44-35)46-30(38)8-6-5-7-26(24(3)37)41-14-11-25-17-32(40)42-19-25/h5-8,15-17,24,26-29,36-37H,9-14,18-21H2,1-4H3/b7-5+,8-6-,23-16+/t24-,26-,27-,28-,29-,33-,34-,35-/m1/s1
Standard InChI Key: SBZMQFWYHDOLHG-OYEGYCAPSA-N
Molfile:
RDKit 2D
48 52 0 0 0 0 0 0 0 0999 V2000
39.3664 -14.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7740 -14.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8965 -14.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.0255 -15.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4293 -15.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2466 -15.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.6670 -15.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2632 -14.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4415 -14.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.4927 -13.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.3397 -13.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.2453 -13.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.2582 -14.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5528 -15.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.9524 -15.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3430 -12.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
40.9809 -15.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.8551 -13.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
38.9198 -15.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2004 -15.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3199 -16.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.6868 -14.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.4095 -15.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6700 -13.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.4264 -15.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.7204 -16.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.7379 -17.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1655 -17.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.3937 -18.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3648 -17.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.8213 -19.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.1945 -18.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7924 -18.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9916 -17.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.4192 -18.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6067 -18.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2458 -19.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8399 -19.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.5679 -19.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4334 -19.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.5100 -17.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9101 -17.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3000 -17.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.1199 -17.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5201 -18.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9299 -16.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7299 -17.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1300 -18.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
3 2 1 0
1 3 1 0
4 5 1 0
4 9 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
7 14 1 0
14 13 1 0
13 12 1 0
2 11 1 0
2 14 1 0
14 15 1 1
11 16 1 1
13 17 1 1
8 18 1 6
7 19 1 6
4 20 1 0
19 21 1 0
17 22 1 0
22 23 1 0
22 24 2 0
23 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
28 30 1 6
29 31 1 1
29 32 1 0
30 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 1 0
39 35 1 0
37 40 2 0
21 41 1 0
41 42 1 0
41 43 2 0
42 44 2 0
44 45 1 0
44 46 1 0
45 47 1 0
47 48 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: 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: 642.74Molecular Weight (Monoisotopic): 642.3040AlogP: 3.19#Rotatable Bonds: 14Polar Surface Area: 150.35Molecular Species: NEUTRALHBA: 11HBD: 2#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 7.16CX Basic pKa: ┄CX LogP: 3.05CX LogD: 2.62Aromatic Rings: ┄Heavy Atoms: 46QED Weighted: 0.07Np Likeness Score: 3.11
References 1. Lee SR, Seok S, Ryoo R, Choi SU, Kim KH.. (2019) Macrocyclic Trichothecene Mycotoxins from a Deadly Poisonous Mushroom, Podostroma cornu-damae., 82 (1): [PMID:30457333 ] [10.1021/acs.jnatprod.8b00823 ]