Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11442
- Core Entity Id
- 15885
- Source Entity Count
- 1
- Preferred Name
- Armillaripin
- Name En
- Pubchem Id
- 164279
- Smiles Canonical
- CC1=CC(=CC(=C1C(=O)OC2CC3(C2C(=CC4(C3CC(C4)(C)C)O)C=O)C)O)OC
- Molecular Formula
- C24H30O6
- Molecular Weight
- 414.4980
- Inchikey
- BGKXQRPQNIXIMH-MEVKZITKSA-N
- Inchi
- InChI=1S/C24H30O6/c1-13-6-15(29-5)7-16(26)19(13)21(27)30-17-9-23(4)18-10-22(2,3)12-24(18,28)8-14(11-25)20(17)23/h6-8,11,17-18,20,26,28H,9-10,12H2,1-5H3/t17-,18-,20-,23-,24+/m1/s1
- Isomeric Smiles
- CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@H]2C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)C)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.5670
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Armillaripin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Armillaripin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Armillaripin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Armillaripin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Armillaria mellea
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
129741-56-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
129741-56-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Formyl-4a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Formyl-4a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-4a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-4a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60926479
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60926479
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,2aR,4aR,7aR,7bS)-3-formyl-4a-hydroxy-6,6,7b-trimethyl-1,2,2a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,2aR,4aR,7aR,7bS)-3-formyl-4a-hydroxy-6,6,7b-trimethyl-1,2,2a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Armillaria mellea129741-56-63-Formyl-4a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoateBenzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-4a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl esterDTXSID60926479[(2R,2aR,4aR,7aR,7bS)-3-formyl-4a-hydroxy-6,6,7b-trimethyl-1,2,2a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016858
Tcmid
1741
Pub Chem
16427921124297
Tcmbank
TCMBANKIN046613
Etcm Ingredient
Armillaripin
Itcmdb Generated
ITX-INGREDIENT-52064EA697AC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H30O6/c1-13-6-15(29-5)7-16(26)19(13)21(27)30-17-9-23(4)18-10-22(2,3)12-24(18,28)8-14(11-25)20(17)23/h6-8,11,17-18,20,26,28H,9-10,12H2,1-5H3/t17-,18-,20-,23-,24+/m1/s1
Mol Wt
414.4980000000002
Mol Log P
3.567020000000003
In Ch Ikey
BGKXQRPQNIXIMH-MEVKZITKSA-N
Tcm Name2
Armillaria mellea
Mol2 Path
/TCM_database/2007_3d_all/01741.mol2
Reference
154
Num Hdonors
2
Drug Likeness
0.578
Num Hacceptors
6
Isomeric Smiles
CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@H]2C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)C)O)OC
Canonical Smiles
CC1=CC(=CC(=C1C(=O)OC2CC3(C2C(=CC4(C3CC(C4)(C)C)O)C=O)C)O)OC
Herb Alias Names
129741-56-6[(2R,2aR,4aR,7aR,7bS)-3-formyl-4a-hydroxy-6,6,7b-trimethyl-1,2,2a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoateDTXSID609264793-Formyl-4a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoateBenzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-4a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester
Molecular Weight
414.200
Molecular Weight
414.5 g/mol
Molecular Formula
C24H30O6
Molecular Formula
C24H30O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.952
Quantitative Estimate Of Drug Likeness（Qed）
0.578