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Herb: 10Ingredient: 1Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11923
- Core Entity Id
- 16419
- Source Entity Count
- 1
- Preferred Name
- Azulen
- Name En
- Pubchem Id
- 9231
- Smiles Canonical
- C1=CC=C2C=CC=C2C=C1
- Molecular Formula
- C10H8
- Molecular Weight
- 128.1740
- Inchikey
- CUFNKYGDVFVPHO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
- Isomeric Smiles
- C1=CC=C2C=CC=C2C=C1
- Cas Id
- 275-51-4
- Ob Score
- 29.1615
- Mol Logp
- 2.7914
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5110
- Polar Surface Area
- 0.0000
- Molecular Volume
- 101.1800
- Alogp
- 2.7380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Azulen
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Azulen
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Azulen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Azulen
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Azulene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Azulene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Azulene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Azulene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
樟木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHANG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Camphortree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
11650_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
275-51-4
Role
alias
Source
TCMBank
Preferred
No
Name
275-51-4
Role
alias
Source
HERB_v2
Preferred
No
Name
275-51-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
37879_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
82R6M9MGLP
Role
alias
Source
TCMBank
Preferred
No
Name
82R6M9MGLP
Role
alias
Source
itcmdb_public
Preferred
No
Name
82R6M9MGLP
Role
alias
Source
HERB_v2
Preferred
No
Name
A0634
Role
alias
Source
TCMBank
Preferred
No
Name
A819116
Role
alias
Source
TCMBank
Preferred
No
Name
A97203_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1SM7
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209gy0
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015840881
Role
alias
Source
TCMBank
Preferred
No
Name
AN-5880
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-26230
Role
alias
Source
TCMBank
Preferred
No
Name
API0001577
Role
alias
Source
TCMBank
Preferred
No
Name
AZULENE, M.P. 99 C
Role
alias
Source
TCMBank
Preferred
No
Name
Azulekeep
Role
alias
Source
TCMBank
Preferred
No
Name
Azulene (JAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Azulene cation radical
Role
alias
Source
TCMBank
Preferred
No
Name
Azulene, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
Azulene, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Azulene, standard for GC, >=99.0% (GC)
Role
alias
Source
TCMBank
Preferred
No
Name
Azunamic
Role
alias
Source
HERB_v2
Preferred
No
Name
Azunamic
Role
alias
Source
TCMBank
Preferred
No
Name
Azunamic
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azusalen [as sodium sulfonate]
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo(0.3.5)deca-1,3,5,7,9-pentaene
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo(5.3.0)-1,3,5,7,9-decapentaene
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo(5.3.0)-deca-2,4,6,8,10-pentaene
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo(5.3.0)decapentaene
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo(5.3.0)decapentaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[5.3.0]-1,5,7,9-decapentaene
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo[5.3.0]decapentaene
Role
alias
Source
HERB_v2
Preferred
No
Name
C-30055
Role
alias
Source
TCMBank
Preferred
No
Name
C13392
Role
alias
Source
TCMBank
Preferred
No
Name
CC-24235
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:31249
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3272628
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-24708
Role
alias
Source
TCMBank
Preferred
No
Name
CL22917
Role
alias
Source
TCMBank
Preferred
No
Name
CS-0006517
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1A3397
Role
alias
Source
TCMBank
Preferred
No
Name
CUFNKYGDVFVPHO-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Common Yarrow-YANG SHI CAO-洋蓍草
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopentacycloheptene
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopentacycloheptene
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopentacycloheptene
Role
alias
Source
itcmdb_public
Preferred
No
Name
D09768
Role
alias
Source
TCMBank
Preferred
No
Name
DB-047243
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID2059770
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-993-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 205-993-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 205-993-6
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1115647
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0622537
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8
Role
alias
Source
TCMBank
Preferred
No
Name
J-016811
Role
alias
Source
TCMBank
Preferred
No
Name
KB-47493
Role
alias
Source
TCMBank
Preferred
No
Name
LS-23565
Role
alias
Source
TCMBank
Preferred
No
Name
LS40101
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9439882903
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00003810
Role
alias
Source
TCMBank
Preferred
No
Name
Mayweed-MU JU-母菊
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 89248
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem6349
Role
alias
Source
TCMBank
Preferred
No
Name
S14-1306
Role
alias
Source
TCMBank
Preferred
No
Name
S14-2908
Role
alias
Source
TCMBank
Preferred
No
Name
SBB056611
Role
alias
Source
TCMBank
Preferred
No
Name
SC-47564
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000944574
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000944574-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST50411971
Role
alias
Source
TCMBank
Preferred
No
Name
ST5411971
Role
alias
Source
TCMBank
Preferred
No
Name
TR-012336
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-82R6M9MGLP
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-82R6M9MGLP
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-82R6M9MGLP
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1570209
Role
alias
Source
TCMBank
Preferred
No
Name
azulen
Role
alias
Source
TCMBank
Preferred
No
Name
azulen
Role
alias
Source
itcmdb_public
Preferred
No
Name
azulen
Role
alias
Source
HERB_v2
Preferred
No
Name
azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
azulene
Role
alias
Source
TCMBank
Preferred
No
Name
azulene radical cation
Role
alias
Source
TCMBank
Preferred
No
Name
bicyclo(5.3.0)-deca-1,3,5,7,9-pentaene
Role
alias
Source
TCMBank
Preferred
No
Name
cyclopentacyclohepten
Role
alias
Source
TCMBank
Preferred
No
Name
labotest-bb lt00007822
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Azulene樟木ZHANG MUCamphortree11650_FLUKA275-51-437879_RIEDEL82R6M9MGLPA0634A819116A97203_ALDRICHAC1L1SM7ACMC-209gy0AKOS015840881AN-5880ANW-26230API0001577AZULENE, M.P. 99 CAzulekeepAzulene (JAN)Azulene cation radicalAzulene, 99%Azulene, analytical standardAzulene, standard for GC, >=99.0% (GC)AzunamicAzusalen [as sodium sulfonate]Bicyclo(0.3.5)deca-1,3,5,7,9-pentaeneBicyclo(5.3.0)-1,3,5,7,9-decapentaeneBicyclo(5.3.0)-deca-2,4,6,8,10-pentaeneBicyclo(5.3.0)decapentaeneBicyclo[5.3.0]-1,5,7,9-decapentaeneBicyclo[5.3.0]decapentaeneC-30055C13392CC-24235CHEBI:31249CHEMBL3272628CJ-24708CL22917CS-0006517CTK1A3397CUFNKYGDVFVPHO-UHFFFAOYSA-NCommon Yarrow-YANG SHI CAO-洋蓍草CyclopentacyclohepteneD09768DB-047243DTXSID2059770EINECS 205-993-6FCH1115647FT-0622537InChI=1/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8J-016811KB-47493LS-23565LS40101MCULE-9439882903MFCD00003810Mayweed-MU JU-母菊NSC 89248PubChem6349S14-1306S14-2908SBB056611SC-47564SR-01000944574SR-01000944574-1ST50411971ST5411971TR-012336UNII-82R6M9MGLPZINC1570209azulene radical cationbicyclo(5.3.0)-deca-1,3,5,7,9-pentaenecyclopentacycloheptenlabotest-bb lt00007822
Cross References
Trusted external identifiers retained for this final record.
Cas
275-51-4
Herb
HBIN017470HBIN017471
Npass
NPC264470NPC282509
Tcmid
207123913
Tcmsp
MOL000884
Sym Map
SMIT03391SMIT18464
Tcm Id
118371183864446445
Pub Chem
9231
Tcmbank
TCMBANKIN055197TCMBANKIN058410
Etcm Ingredient
Azulene
Itcmdb Generated
ITX-INGREDIENT-62EE1D5039E1ITX-INGREDIENT-DBF71C4D2680
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.52192
Jx
2.74144
Jy
2.74144
Bic
0.38048
Cic
1.8
Phi
1.17487
Sic
0.45814
Log D
2.738
Sc 0
10
Sc 1
11
Sc 2
14
Alog P
2.738
Chi 0
6.81155
Chi 1
4.96632
Chi 2
4.08907
In Ch I
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
Mol Wt
128.1739999999999
Pmi X
23.7931
Cas Id
275-51-4
Energy
49.02
Sc 3 C
2
Sc 3 P
18
Smiles
C1=CC=C2C=CC=C2C=C1c1([H])c([H])c(c([H])c([H])c2[H])c2c([H])c([H])c1[H]
Zagreb
50
Chi 3 C
0.33333
Chi 3 P
3.46632
Chi V 0
5.6188
Chi V 1
3.4047
Chi V 2
2.34715
Kappa 1
6.69421
Kappa 2
2.93877
Kappa 3
1.38271
Mol Log P
2.7914
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
42.508
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
0.99107
In Ch Ikey
CUFNKYGDVFVPHO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.16150929.1615094529.162
Suppress
1
Tcm Name
樟木
Admet Bbb
0.692
Chi V 3 C
0.16666
Chi V 3 P
1.65868
Es Sum D O
0
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
0
Hbd Count
0
Iac Total
17.8394
Jurs Rasa
1
Jurs Rncg
0.12424
Jurs Rncs
4.08113
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
274.857
Jurs Tasa
274.857
Jurs Tpsa
0
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
40.0543
Shadow Xz
23.5114
Shadow Yz
17.4777
Shadow Nu
2.5226
Tcm Name2
ZHANG MU
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/767.mol2
Reference
6, 658, 660
Chi V 3 Ch
0
Dipole Mag
0
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.48223
Kappa 2 Am
2.14305
Kappa 3 Am
0.91746
Num Hdonors
0
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
16.712
Es Sum Aa Nh
0
Es Sum Aaa C
2.62
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-274.857
Jurs Dpsa 3
15.5548
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.50039
Jurs Fnsa 3
-0.0566
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
274.857
Jurs Pnsa 2
-137.534
Jurs Pnsa 3
-15.5548
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
75.5463
Jurs Wnsa 2
-37.8021
Jurs Wnsa 3
-4.27535
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Camphortree
Admet Psa 2 D
0
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
2.738
Admet Ext Ppb
0.481203
Drug Likeness
0.511
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
0
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
11
Organic Count
10
Rad Of Gyration
1.58085
Shadow Xyfrac
0.70965
Shadow Xzfrac
0.8062
Shadow Yzfrac
0.78114
Strain Energy
23.48
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
128.063
Molecular Sasa
303.282
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.57714
Shadow Ylength
6.5805
Shadow Zlength
3.4001
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C2C=CC=C2C=C1
Molecular Savol
268.952
Molecule Weight
128.18
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.548389
Admet Solubility
-3.369
Canonical Smiles
C1=CC=C2C=CC=C2C=C1
Herb Alias Names
azulene275-51-4CyclopentacyclohepteneAzunamicBicyclo[5.3.0]decapentaeneBicyclo(5.3.0)decapentaeneEINECS 205-993-6UNII-82R6M9MGLP82R6M9MGLP
Minimized Energy
25.54
Molecular Weight
128.060
Molecular Volume
101.18
Molecular Weight
128.17 g/mol128.171
Num Macro Chains
0
Molecular Formula
C10H8
Molecular Formula
C10H8
Molecular Formula
C10H8
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3391.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
0
Num Meso Stereo Atoms
0
Molecular Solubility
-3.15
Admet Ext Hepatotoxic
0.981804
Admet Unknown Alog P98
0
Molecular Surface Area
134.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
11.3408
Fda Maximum Daily Dose (Fdamdd)
0.050
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6496
Admet Ext Ppb Applicability#Mdpvalue
0.317114
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.87375
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000691
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.117196
Quantitative Estimate Of Drug Likeness（Qed）
0.511