Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11400
- Core Entity Id
- 15838
- Source Entity Count
- 1
- Preferred Name
- Aromaticin
- Name En
- Pubchem Id
- 282529
- Smiles Canonical
- CC1CC2C(CC3(C1C=CC3=O)C)C(=C)C(=O)O2
- Molecular Formula
- C15H18O3
- Molecular Weight
- 246.3060
- Inchikey
- OSSDUQKWVVZIGP-SCGWIAOYSA-N
- Inchi
- InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.2755
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4860
- Polar Surface Area
- 43.3700
- Molecular Volume
- 200.9900
- Alogp
- 2.5360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aromaticin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aromaticin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aromaticin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aromaticin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR-(3aalpha,4abeta,7aalpha,8alpha,9abeta))-4a,8-dimethyl-3-methylene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno(6,5-b)furan-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR-(3aalpha,4abeta,7aalpha,8alpha,9abeta))-4a,8-dimethyl-3-methylene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno(6,5-b)furan-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3ar,4as,7ar,8r,9as)-4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3ar,4as,7ar,8r,9as)-4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5945-42-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5945-42-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69335
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69335
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000728520
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000728520
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 136049
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 136049
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000445634
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000445634
Role
alias
Source
HERB_v2
Preferred
No
Name
苦味堆心菊;芳香堆心菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU WEI DUI XIN JU;FANG XIANG DUI XIN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bitterness Sneezeweed*;Fragrant Sneezeweed*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR-(3aalpha,4abeta,7aalpha,8alpha,9abeta))-4a,8-dimethyl-3-methylene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno(6,5-b)furan-2,5-dione(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione(3ar,4as,7ar,8r,9as)-4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione5945-42-6CHEBI:69335MLS000728520NSC 136049SMR000445634苦味堆心菊;芳香堆心菊KU WEI DUI XIN JU;FANG XIANG DUI XIN JUBitterness Sneezeweed*;Fragrant Sneezeweed*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016901
Npass
NPC161957
Tcmid
1768
Tcm Id
216776629
Pub Chem
282529
Tcmbank
TCMBANKIN028000TCMBANKIN051165
Etcm Ingredient
Aromaticin
Itcmdb Generated
ITX-INGREDIENT-A364D6501685ITX-INGREDIENT-D0BDCBA0B3C0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68354
Jx
1.95735
Jy
2.01458
Bic
0.80339
Cic
0.48638
Phi
2.39475
Sic
0.88335
Log D
2.536
Sc 0
18
Sc 1
20
Sc 2
32
Alog P
2.536
Chi 0
13.077
Chi 1
8.43137
Chi 2
8.50385
In Ch I
InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1
Mol Wt
246.306
Pmi X
94.6526
Energy
61.66
Sc 3 C
11
Sc 3 P
46
Smiles
CC1CC2C(CC3(C1C=CC3=O)C)C(=C)C(=O)O2
Zagreb
104
Chi 3 C
1.98134
Chi 3 P
7.77341
Chi V 0
10.8102
Chi V 1
6.55663
Chi V 2
6.15921
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.81474
Mol Log P
2.2755
Sc 3 Ch
0
Alog P Mr
68.28
Chi 3 Ch
0
Dipole X
0.2037
Dipole Y
1.51177
Dipole Z
0.04369
Iac Mean
1.32501
In Ch Ikey
OSSDUQKWVVZIGP-SCGWIAOYSA-N
Is Chiral
0
Tcm Name
苦味堆心菊;芳香堆心菊
Admet Bbb
-0.059
Chi V 3 C
1.37595
Chi V 3 P
5.03159
Es Sum D O
23.778
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
3
Hbd Count
0
Iac Total
47.7004
Jurs Rasa
0.68902
Jurs Rncg
0.24477
Jurs Rncs
5.50757
Jurs Rpcg
0.47891
Jurs Rpcs
4.51118
Jurs Rpsa
0.31097
Jurs Sasa
402.409
Jurs Tasa
277.272
Jurs Tpsa
125.137
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
65.742
Shadow Xz
40.6724
Shadow Yz
32.7084
Shadow Nu
2.06637
Tcm Name2
KU WEI DUI XIN JU;FANG XIANG DUI XIN JU
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/626.mol2
Reference
658, 661
Chi V 3 Ch
0
Dipole Mag
1.52606
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
5.399
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8472
Kappa 2 Am
3.63846
Kappa 3 Am
1.50117
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.85
Es Sum Dds N
0
Es Sum Ds Ch
3.75
Es Sum Dss C
0.457
Es Sum S Ch3
4.164
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-332.85
Jurs Dpsa 3
50.8783
Jurs Fnsa 1
0.91357
Jurs Fnsa 2
-1.15094
Jurs Fnsa 3
-0.11592
Jurs Fpsa 1
0.08642
Jurs Fpsa 2
0.05208
Jurs Fpsa 3
0.01051
Jurs Pnsa 1
367.63
Jurs Pnsa 2
-463.147
Jurs Pnsa 3
-46.6454
Jurs Ppsa 1
34.7798
Jurs Ppsa 3
4.23286
Jurs Wnsa 1
147.938
Jurs Wnsa 2
-186.375
Jurs Wnsa 3
-18.7706
Jurs Wpsa 1
13.9957
Jurs Wpsa 3
1.70334
Num Pi Bonds
0
Tcm Name En
Bitterness Sneezeweed*;Fragrant Sneezeweed*
Admet Psa 2 D
43.531
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.51
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.551
Es Sum Sss Nh
0
Es Sum Ssss C
-0.38
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.536
Admet Ext Ppb
1.41644
Drug Likeness
0.486
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
Es Count S Ch3
2
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
18
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.45317
Shadow Xyfrac
0.62269
Shadow Xzfrac
0.62244
Shadow Yzfrac
0.64017
Strain Energy
13.47
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
246.126
Molecular Sasa
403.893
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.62
Shadow Ylength
9.08576
Shadow Zlength
5.62335
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2
Molecular Savol
352.382
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.37993
Admet Solubility
-4.208
Canonical Smiles
CC1CC2C(CC3(C1C=CC3=O)C)C(=C)C(=O)O2
Herb Alias Names
5945-42-6CHEBI:69335(3ar,4as,7ar,8r,9as)-4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dioneMLS000728520(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dioneSMR000445634(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dioneNSC 136049(3aR-(3aalpha,4abeta,7aalpha,8alpha,9abeta))-4a,8-dimethyl-3-methylene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno(6,5-b)furan-2,5-dione
Minimized Energy
48.19
Molecular Weight
246.130
Molecular Volume
200.99
Molecular Weight
246.3 g/mol
Num Macro Chains
0
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.068
Admet Ext Hepatotoxic
-3.80805
Admet Unknown Alog P98
0
Molecular Surface Area
248.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.189
Admet Ext Ppb Applicability#Md
10.4015
Fda Maximum Daily Dose (Fdamdd)
0.236
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6889
Admet Ext Ppb Applicability#Mdpvalue
0.776917
Molecular Fractional Polar Surface Area
0.174
Admet Ext Hepatotoxic Applicability#Md
9.28805
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.038773
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.318828
Quantitative Estimate Of Drug Likeness（Qed）
0.374