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
- 13081
- Core Entity Id
- 17709
- Source Entity Count
- 1
- Preferred Name
- Bruguierol b
- Name En
- Pubchem Id
- 17752611
- Smiles Canonical
- CC12CCC(O1)CC3=C2C(=CC(=C3)O)O
- Molecular Formula
- C12H14O3
- Molecular Weight
- 206.2410
- Inchikey
- NPBAXCRDRPTPBM-SKDRFNHKSA-N
- Inchi
- InChI=1S/C12H14O3/c1-12-3-2-9(15-12)5-7-4-8(13)6-10(14)11(7)12/h4,6,9,13-14H,2-3,5H2,1H3/t9-,12+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H](O1)CC3=C2C(=CC(=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0481
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bruguierol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bruguierol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bruguierol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bruguierol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-Bruguierol C
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Bruguierol C
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Bruguierol C
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018927
Npass
NPC68267
Tcmid
26812682
Pub Chem
17752611
Tcmbank
TCMBANKIN012980
Etcm Ingredient
Bruguierol B
Itcmdb Generated
ITX-INGREDIENT-313D2E76BEBBITX-INGREDIENT-61E7CE4AA7E1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H14O3/c1-12-3-2-9(15-12)5-7-4-8(13)6-10(14)11(7)12/h4,6,9,13-14H,2-3,5H2,1H3/t9-,12+/m1/s1
Mol Wt
206.241
Mol Log P
2.048100000000001
In Ch Ikey
NPBAXCRDRPTPBM-SKDRFNHKSA-N
Tcm Name
木榄
Tcm Name2
MU LAN(3)
Mol2 Path
/TCM_database/2007_3d_all/02681.mol2
Reference
5057
Num Hdonors
2
Drug Likeness
0.683
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CC[C@@H](O1)CC3=C2C(=CC(=C3)O)O
Canonical Smiles
CC12CCC(O1)CC3=C2C(=CC(=C3)O)O
Herb Alias Names
(+)-Bruguierol C
Molecular Weight
206.090
Molecular Formula
C12H14O3
Molecular Formula
C12H14O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.962
Quantitative Estimate Of Drug Likeness（Qed）
0.639