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
- 11440
- Core Entity Id
- 15883
- Source Entity Count
- 1
- Preferred Name
- Armillarilin
- Name En
- Pubchem Id
- 21126389
- Smiles Canonical
- CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4(C3CC(C4)(C)C)O)C=O)O)C)O)OC
- Molecular Formula
- C24H30O7
- Molecular Weight
- 430.4970
- Inchikey
- JGQMXVRWAOSIBE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H30O7/c1-13-6-15(30-5)7-16(26)19(13)20(27)31-18-10-22(4)17-9-21(2,3)12-23(17,28)8-14(11-25)24(18,22)29/h6-8,11,17-18,26,28-29H,9-10,12H2,1-5H3
- Isomeric Smiles
- CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4(C3CC(C4)(C)C)O)C=O)O)C)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.6819
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Armillarilin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Armillarilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Armillarilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
armillarilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3-ormyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 2-hydroxy-4-methoxy-6-methylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(3-ormyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 2-hydroxy-4-methoxy-6-methylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175487
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175487
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3-ormyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 2-hydroxy-4-methoxy-6-methylbenzoate3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoateCHEBI:175487
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016856
Tcmid
1739
Pub Chem
21126389
Tcmbank
TCMBANKIN040592
Etcm Ingredient
Armillarilin
Itcmdb Generated
ITX-INGREDIENT-B115FEDFE590
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H30O7/c1-13-6-15(30-5)7-16(26)19(13)20(27)31-18-10-22(4)17-9-21(2,3)12-23(17,28)8-14(11-25)24(18,22)29/h6-8,11,17-18,26,28-29H,9-10,12H2,1-5H3
Mol Wt
430.4970000000002
Smiles
CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4(C3CC(C4)(C)C)O)C=O)O)C)O)OC
Mol Log P
2.681920000000001
In Ch Ikey
JGQMXVRWAOSIBE-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01739.mol2
Reference
147
Num Hdonors
3
Drug Likeness
0.497
Num Hacceptors
7
Isomeric Smiles
CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4(C3CC(C4)(C)C)O)C=O)O)C)O)OC
Canonical Smiles
CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4(C3CC(C4)(C)C)O)C=O)O)C)O)OC
Herb Alias Names
CHEBI:175487(3-ormyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 2-hydroxy-4-methoxy-6-methylbenzoate3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate
Molecular Weight
446.190
Molecular Weight
430.5 g/mol
Molecular Formula
C24H30O8
Molecular Formula
C24H30O7
Molecular Formula
C24H30O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.901
Quantitative Estimate Of Drug Likeness（Qed）
0.405