Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12622
- Core Entity Id
- 17199
- Source Entity Count
- 1
- Preferred Name
- Bicetyl
- Name En
- Pubchem Id
- 11008
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
- Molecular Formula
- C32H66
- Molecular Weight
- 450.8800
- Inchikey
- QHMGJGNTMQDRQA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
- Cas Id
- 544-85-4
- Ob Score
- 8.0348
- Mol Logp
- 12.7292
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 29
- Drug Likeness
- 0.0990
- Polar Surface Area
- 0.0000
- Molecular Volume
- 385.0000
- Alogp
- 15.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bicetyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bicetyl
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bicetyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bicetyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
544-85-4
Role
alias
Source
HERB_v2
Preferred
No
Name
544-85-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7KSV90RN23
Role
alias
Source
itcmdb_public
Preferred
No
Name
7KSV90RN23
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1783260
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1783260
Role
alias
Source
HERB_v2
Preferred
No
Name
DOTRIACONTANE
Role
alias
Source
HERB_v2
Preferred
No
Name
DOTRIACONTANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-881-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-881-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009411
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00009411
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 6361
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 6361
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7KSV90RN23
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7KSV90RN23
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Dotriacontane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Dotriacontane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dotriacontane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
dotriacontane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
芫花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Daphne genkwa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
544-85-47KSV90RN23BRN 1783260DOTRIACONTANEEINECS 208-881-5MFCD00009411NSC 6361UNII-7KSV90RN23n-Dotriacontane芫花Daphne genkwa3.泻下药(13-13)purgative medicinal3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
544-85-4
Herb
HBIN018401HBIN024441HBIN036509
Npass
NPC57801
Tcmid
2969432505
Tcmsp
MOL001894
Sym Map
SMIT04242SMIT23670
Pub Chem
11008
Tcmbank
TCMBANKIN012236TCMBANKIN061142
Etcm Ingredient
Bicetyl
Itcmdb Generated
ITX-INGREDIENT-C531ED53BAE4ITX-INGREDIENT-E8954545C420ITX-INGREDIENT-F843D8C6162A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
15
In Ch I
InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
Mol Wt
450.8800000000005
Cas Id
544-85-4
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([
H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
37 Flag
37
C Count
32
Mol Log P
12.72919999999998
N Count
0
O Count
0
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
QHMGJGNTMQDRQA-UHFFFAOYSA-N
Ob Score
8.0347986888.035
Suppress
0
Tcm Name
芫花
Mol2 Path
/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/芫花/structure/dotriacontane.mol2
Num Hdonors
0
Tcm Name En
Daphne genkwa
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Num H Donors
0
Drug Likeness
0.099
Num Hacceptors
0
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Molecule Weight
450.98
Num H Acceptors
0
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Herb Alias Names
DOTRIACONTANE544-85-4n-DotriacontaneNSC 6361EINECS 208-881-5UNII-7KSV90RN23MFCD00009411BRN 17832607KSV90RN23
Molecular Weight
450.520
Molecular Volume
385
Molecular Weight
451
Molecular Formula
C32H66
Molecular Formula
C32H66
Molecular Formula
C32H66
Num Rotatable Bonds
29
Num Rotatable Bonds
29
Molecular Polar Surface Area
0
Fda Maximum Daily Dose (Fdamdd)
0.055
Quantitative Estimate Of Drug Likeness（Qed）
0.099