Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22424
- Core Entity Id
- 28110
- Source Entity Count
- 1
- Preferred Name
- Zinc00388662
- Name En
- Pubchem Id
- 6950273
- Smiles Canonical
- CC(=O)OC1CC2CCC1(C2(C)C)C
- Molecular Formula
- C12H20O2
- Molecular Weight
- 196.2900
- Inchikey
- KGEKLUUHTZCSIP-JBLDHEPKSA-N
- Inchi
- InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C
- Cas Id
- 125-12-2
- Ob Score
- 67.0456
- Mol Logp
- 2.7643
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zinc00388662
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isobornyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isobornyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isobornyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isobornyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ZINC00388662
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zinc00388662
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zinc00388662
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zinc00388662
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
125-12-2
Role
alias
Source
HERB_v2
Preferred
No
Name
125-12-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Camphanyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Camphanyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID7042061
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID7042061
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobornyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobornyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobornyl acetate, >=95%
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobornyl acetate, >=95%
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobornyl acetate, tech grade
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobornyl acetate, tech grade
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00135943
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00135943
Role
alias
Source
HERB_v2
Preferred
No
Name
Pichtosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Pichtosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isobornyl acetate黄花蒿HUANG HUA HAOSweet Wormwood125-12-22-Camphanyl acetateDTXSID7042061Isobornyl acetate, >=95%Isobornyl acetate, tech gradeMFCD00135943Pichtosin[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetateexo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate
Cross References
Trusted external identifiers retained for this final record.
Cas
125-12-2
Herb
HBIN030500HBIN048920
Npass
NPC154493NPC227378
Tcmid
11258
Tcmsp
MOL001015
Sym Map
SMIT03497
Pub Chem
6950273
Tcmbank
TCMBANKIN014908TCMBANKIN041413
Etcm Ingredient
Isobornyl acetate
Itcmdb Generated
ITX-INGREDIENT-0560AF31D1E8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1
Mol Wt
196.29
Mol Log P
2.764300000000001
Version
v1,v2
In Ch Ikey
KGEKLUUHTZCSIP-JBLDHEPKSA-N
Ob Score
67.0455565167.04555767.046
Suppress
0
Tcm Name
黄花蒿
Tcm Name2
HUANG HUA HAO
Mol2 Path
/TCM_database/2007_3d_all/11261.mol2
Reference
660
Num Hdonors
0
Tcm Name En
Sweet Wormwood
Drug Likeness
0.603
Num Hacceptors
2
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C
Molecule Weight
196.32
Canonical Smiles
CC(=O)OC1CC2CCC1(C2(C)C)C
Herb Alias Names
125-12-2PichtosinDTXSID7042061[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetateMFCD00135943exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate2-Camphanyl acetateIsobornyl acetate, >=95%Isobornyl acetate, tech grade
Molecular Weight
196.150
Molecular Weight
196.29196.29 g/mol
Molecular Formula
C12H20O2
Molecular Formula
C12H20O2
Molecular Formula
C12H20O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.435
Quantitative Estimate Of Drug Likeness（Qed）
0.603