Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19160
- Core Entity Id
- 24476
- Source Entity Count
- 1
- Preferred Name
- Fercomin
- Name En
- Pubchem Id
- 14486243
- Smiles Canonical
- CC1=CC(C2(C(=O)CC(C2(CC1)O)C(C)C)C)OC(=O)C3=CC=C(C=C3)OC
- Molecular Formula
- C23H30O5
- Molecular Weight
- 386.4880
- Inchikey
- UJYSKNUHBUUKAD-URHOCTSQSA-N
- Inchi
- InChI=1S/C23H30O5/c1-14(2)18-13-19(24)22(4)20(12-15(3)10-11-23(18,22)26)28-21(25)16-6-8-17(27-5)9-7-16/h6-9,12,14,18,20,26H,10-11,13H2,1-5H3/t18-,20-,22-,23+/m1/s1
- Isomeric Smiles
- CC1=C[C@H]([C@]2(C(=O)C[C@@H]([C@]2(CC1)O)C(C)C)C)OC(=O)C3=CC=C(C=C3)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.9431
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fercomin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fercomin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fercomin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
fercomin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
104758-20-5
Role
alias
Source
HERB_v2
Preferred
No
Name
104758-20-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxybenzoic acid (1R)-1,2,3,3a,4,7,8,8a-octahydro-8abeta-hydroxy-3abeta,6-dimethyl-1beta-(1-methylethyl)
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxybenzoic acid (1R)-1,2,3,3a,4,7,8,8a-octahydro-8abeta-hydroxy-3abeta,6-dimethyl-1beta-(1-methylethyl)
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] 4-methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] 4-methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
104758-20-54-Methoxybenzoic acid (1R)-1,2,3,3a,4,7,8,8a-octahydro-8abeta-hydroxy-3abeta,6-dimethyl-1beta-(1-methylethyl)[(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] 4-methoxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026442
Tcmid
7755
Pub Chem
14486243
Tcmbank
TCMBANKIN048212
Etcm Ingredient
Fercomin
Itcmdb Generated
ITX-INGREDIENT-A4799F2C9FEE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H30O5/c1-14(2)18-13-19(24)22(4)20(12-15(3)10-11-23(18,22)26)28-21(25)16-6-8-17(27-5)9-7-16/h6-9,12,14,18,20,26H,10-11,13H2,1-5H3/t18-,20-,22-,23+/m1/s1
Mol Wt
386.4880000000001
Smiles
CC1=CC(C2(C(=O)CC(C2(CC1)O)C(C)C)C)OC(=O)C3=CC=C(C=C3)OC
Mol Log P
3.943100000000003
In Ch Ikey
UJYSKNUHBUUKAD-URHOCTSQSA-N
Mol2 Path
/TCM_database/2007_3d_all/07756.mol2
Reference
530
Num Hdonors
1
Drug Likeness
0.627
Num Hacceptors
5
Isomeric Smiles
CC1=C[C@H]([C@]2(C(=O)C[C@@H]([C@]2(CC1)O)C(C)C)C)OC(=O)C3=CC=C(C=C3)OC
Canonical Smiles
CC1=CC(C2(C(=O)CC(C2(CC1)O)C(C)C)C)OC(=O)C3=CC=C(C=C3)OC
Herb Alias Names
104758-20-5[(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] 4-methoxybenzoate4-Methoxybenzoic acid (1R)-1,2,3,3a,4,7,8,8a-octahydro-8abeta-hydroxy-3abeta,6-dimethyl-1beta-(1-methylethyl)
Molecular Weight
386.210
Molecular Weight
386.5 g/mol
Molecular Formula
C23H30O5
Molecular Formula
C23H30O5
Molecular Formula
C23H30O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.627