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Herb: 4Ingredient: 1Target: 7Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18910
- Core Entity Id
- 24198
- Source Entity Count
- 1
- Preferred Name
- Eupatoriochromene
- Name En
- Pubchem Id
- 100768
- Smiles Canonical
- CC(=O)c1cc2c(cc1O)OC(C)(C)C=C2
- Molecular Formula
- C13H14O3
- Molecular Weight
- 218.2520
- Inchikey
- SVUVYHFYZBCYRF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3
- Isomeric Smiles
- CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7790
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7370
- Polar Surface Area
- 46.5300
- Molecular Volume
- 182.4700
- Alogp
- 2.1150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupatoriochromene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eupatoriochromene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupatoriochromene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupatoriochromene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
河岸泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE AN ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Riparian Eupatorium, Riverside Eupatorium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
19013-03-7
Role
alias
Source
HERB_v2
Preferred
No
Name
19013-03-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-demethylencecalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-demethylencecalin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4936
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4936
Role
alias
Source
itcmdb_public
Preferred
No
Name
DEMETHYLENCECALIN
Role
alias
Source
HERB_v2
Preferred
No
Name
DEMETHYLENCECALIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desmethylencecalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Desmethylencecalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
O9Y1UY34HC
Role
alias
Source
HERB_v2
Preferred
No
Name
O9Y1UY34HC
Role
alias
Source
itcmdb_public
Preferred
No
Name
demethylencecalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
eupatoriochromene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
河岸泽兰HE AN ZE LANRiparian Eupatorium, Riverside Eupatorium1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethanone1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone19013-03-77-demethylencecalinCHEBI:4936DEMETHYLENCECALINDesmethylencecalinEthanone, 1-(7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-O9Y1UY34HC
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026158HBIN023246
Npass
NPC151113
Tcmid
7591
Tcm Id
22360
Pub Chem
100768
Tcmbank
TCMBANKIN052893TCMBANKIN058926
Etcm Ingredient
Eupatoriochromene
Itcmdb Generated
ITX-INGREDIENT-CC63A05D77CD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25
Jx
2.46894
Jy
2.55973
Bic
0.72879
Cic
0.75
Phi
2.44503
Sic
0.8125
Log D
1.506
Sc 0
16
Sc 1
17
Sc 2
26
Alog P
2.115
Chi 0
11.9223
Chi 1
7.38864
Chi 2
7.78373
In Ch I
InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3
Mol Wt
218.252
Pmi X
55.9663
Energy
30.91
Sc 3 C
9
Sc 3 P
31
Smiles
O=C(C([H])([H])[H])c1c([H])c(C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])O2)c2c([H])c1O[H]
Zagreb
86
Chi 3 C
2.24555
Chi 3 P
5.51
Chi V 0
9.57311
Chi V 1
5.15136
Chi V 2
4.50221
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
2.6514
Mol Log P
2.779000000000001
Sc 3 Ch
0
Alog P Mr
62.547
Chi 3 Ch
0
Dipole X
0.95474
Dipole Y
-0.48931
Dipole Z
-0.06904
Iac Mean
1.3681
In Ch Ikey
SVUVYHFYZBCYRF-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
河岸泽兰
Admet Bbb
-0.245
Chi V 3 C
1.10954
Chi V 3 P
2.54469
Es Sum D O
11.254
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
2
Hbd Count
1
Iac Total
41.0431
Jurs Rasa
0.76648
Jurs Rncg
0.30025
Jurs Rncs
11.6461
Jurs Rpcg
0.34188
Jurs Rpcs
2.64238
Jurs Rpsa
0.23351
Jurs Sasa
387.267
Jurs Tasa
296.836
Jurs Tpsa
90.4313
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
58.5118
Shadow Xz
42.3713
Shadow Yz
25.733
Shadow Nu
2.06949
Tcm Name2
HE AN ZE LAN
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3007.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.07504
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
9.682
Es Sum Ss O
5.676
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0479
Kappa 2 Am
3.54098
Kappa 3 Am
2.08331
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.148
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.723
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.834
Es Sum Dss C
-0.155
Es Sum S Ch3
5.295
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-323.987
Jurs Dpsa 3
39.3376
Jurs Fnsa 1
0.91829
Jurs Fnsa 2
-1.10121
Jurs Fnsa 3
-0.09459
Jurs Fpsa 1
0.0817
Jurs Fpsa 2
0.0387
Jurs Fpsa 3
0.00699
Jurs Pnsa 1
355.627
Jurs Pnsa 2
-426.459
Jurs Pnsa 3
-36.6299
Jurs Ppsa 1
31.6399
Jurs Ppsa 3
2.70764
Jurs Wnsa 1
137.723
Jurs Wnsa 2
-165.153
Jurs Wnsa 3
-14.1856
Jurs Wpsa 1
12.2531
Jurs Wpsa 3
1.04858
Num Pi Bonds
0
Tcm Name En
Riparian Eupatorium, Riverside Eupatorium
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
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
-0.378
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.115
Admet Ext Ppb
-1.39364
Drug Likeness
0.737
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
3
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.36148
Shadow Xyfrac
0.66814
Shadow Xzfrac
0.59781
Shadow Yzfrac
0.6081
Strain Energy
20.49
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
218.094
Molecular Sasa
389.978
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1111
Shadow Ylength
7.23084
Shadow Zlength
5.85222
Admet Bbb Level
2
Isomeric Smiles
CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O
Molecular Savol
343.635
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.48376
Admet Solubility
-2.882
Canonical Smiles
CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O
Herb Alias Names
19013-03-7DEMETHYLENCECALINDesmethylencecalinEthanone, 1-(7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone7-demethylencecalin1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethanoneO9Y1UY34HCCHEBI:4936
Minimized Energy
10.42
Molecular Weight
218.090
Molecular Volume
182.47
Molecular Weight
218.248
Num Macro Chains
0
Molecular Formula
C13H14O3
Molecular Formula
C13H14O3
Molecular Formula
C13H14O3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.038
Admet Ext Hepatotoxic
-2.83268
Admet Unknown Alog P98
0
Molecular Surface Area
235.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.218
Admet Ext Ppb Applicability#Md
12.0398
Fda Maximum Daily Dose (Fdamdd)
0.407
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0395
Admet Ext Ppb Applicability#Mdpvalue
0.086569
Molecular Fractional Polar Surface Area
0.197
Admet Ext Hepatotoxic Applicability#Md
10.6037
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.020228
Quantitative Estimate Of Drug Likeness（Qed）
0.737