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
- 13080
- Core Entity Id
- 17708
- Source Entity Count
- 1
- Preferred Name
- Bruguierol a
- Name En
- Pubchem Id
- 24746051
- Smiles Canonical
- CC12CCC(O1)CC3=C2C=CC(=C3)O
- Molecular Formula
- C12H14O2
- Molecular Weight
- 190.2420
- Inchikey
- ZQFOIAZVGMJWKM-CMPLNLGQSA-N
- Inchi
- InChI=1S/C12H14O2/c1-12-5-4-10(14-12)7-8-6-9(13)2-3-11(8)12/h2-3,6,10,13H,4-5,7H2,1H3/t10-,12+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H](O1)CC3=C2C=CC(=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3425
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bruguierol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bruguierol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bruguierol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bruguierol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,9S)-1-Methyl-12-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9S)-1-Methyl-12-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,9S)-1-Methyl-12-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-ol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018926
Npass
NPC68745
Tcmid
2680
Pub Chem
24746051
Tcmbank
TCMBANKIN042417
Etcm Ingredient
Bruguierol A
Itcmdb Generated
ITX-INGREDIENT-9F14B8E23407
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H14O2/c1-12-5-4-10(14-12)7-8-6-9(13)2-3-11(8)12/h2-3,6,10,13H,4-5,7H2,1H3/t10-,12+/m0/s1
Mol Wt
190.242
Smiles
CC12CCC(O1)CC3=C2C=CC(=C3)O
Mol Log P
2.342500000000001
In Ch Ikey
ZQFOIAZVGMJWKM-CMPLNLGQSA-N
Mol2 Path
/TCM_database/2007_3d_all/02680.mol2
Reference
57
Num Hdonors
1
Drug Likeness
0.68
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@H](O1)CC3=C2C=CC(=C3)O
Canonical Smiles
CC12CCC(O1)CC3=C2C=CC(=C3)O
Herb Alias Names
(1R,9S)-1-Methyl-12-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-ol
Molecular Weight
190.100
Molecular Weight
190.24 g/mol
Molecular Formula
C12H14O2
Molecular Formula
C12H14O2
Molecular Formula
C12H14O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.868
Quantitative Estimate Of Drug Likeness（Qed）
0.680