Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22335
- Core Entity Id
- 28010
- Source Entity Count
- 1
- Preferred Name
- Isoalantolactone
- Name En
- Pubchem Id
- 73285
- Smiles Canonical
- C=C1C(=O)O[C@H]2C[C@]3(C)CCCC(=C)[C@@H]3C[C@H]12
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- CVUANYCQTOGILD-QVHKTLOISA-N
- Inchi
- InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1
- Isomeric Smiles
- C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C
- Cas Id
- 470-17-7
- Ob Score
- 53.4306
- Mol Logp
- 3.2406
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3640
- Polar Surface Area
- 26.3000
- Molecular Volume
- 203.0500
- Alogp
- 3.3650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Iso-Alantolactone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Iso-alantolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Iso-alantolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoalantolactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoalantolactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
iso-alantolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大叶土木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE TU MU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf Inula
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-Isoalantolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-Isoalantolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
470-17-7
Role
alias
Source
HERB_v2
Preferred
No
Name
470-17-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
BYH07P620U
Role
alias
Source
HERB_v2
Preferred
No
Name
BYH07P620U
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5981
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5981
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK8G0381
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isohelenin, Inula sp.
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC241036
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC241036
Role
alias
Source
HERB_v2
Preferred
No
Name
QTF89ZHT7V
Role
alias
Source
HERB_v2
Preferred
No
Name
QTF89ZHT7V
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8223246
Role
alias
Source
SymMap_v2
Preferred
No
Name
iso-alantolacton
Role
alias
Source
HERB_v2
Preferred
No
Name
iso-alantolacton
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Iso-Alantolactone大叶土木香DA YE TU MU XIANGLargeleaf Inula(+/-)-Isoalantolactone(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-one470-17-7BYH07P620UCHEBI:5981CTK8G0381Isohelenin, Inula sp.NSC241036QTF89ZHT7VSCHEMBL8223246iso-alantolacton
Cross References
Trusted external identifiers retained for this final record.
Cas
470-17-7
Hit
C0147
Herb
HBIN030386HBIN030387
Npass
NPC166577NPC226988
Tcmid
1120024064
Tcmsp
MOL010836
Sym Map
SMIT02507SMIT11818
Tcm Id
3544
Pub Chem
73285
Tcmbank
TCMBANKIN053279TCMBANKIN060117
Etcm Ingredient
Isoalantolactone
Itcmdb Generated
ITX-INGREDIENT-1F5F355A64FBITX-INGREDIENT-D4A375E3FB30ITX-INGREDIENT-F54F83022A7E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57246
Jx
1.87727
Jy
1.92144
Bic
0.8011
Cic
0.51499
Phi
2.34192
Sic
0.874
Log D
3.365
Sc 0
17
Sc 1
19
Sc 2
30
Type
Other ingredients
Alog P
3.365
Chi 0
12.2067
Chi 1
8.01065
Chi 2
8.06589
In Ch I
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1
Mol Wt
232.323
Pmi X
72.1485
Cas Id
470-17-7
Energy
32.54
Sc 3 C
10
Sc 3 P
42
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])[C@@]2([H])[C@@]([H])(C(=C([H])[H])C(=O)O2)C3([H])[H])[C@]3([H])C(=C([H])[H])C1([H])[H]CC12CCCC(=C)C1CC3C(C2)OC(=O)C3=C
Zagreb
98
Chi 3 C
1.88704
Chi 3 P
7.09695
Chi V 0
10.4983
Chi V 1
6.58582
Chi V 2
6.23373
Kappa 1
12.0554
Kappa 2
4
Kappa 3
1.77777
Mol Log P
3.240600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.196
Chi 3 Ch
0
Dipole X
-3.93081
Dipole Y
-2.72444
Dipole Z
0.41457
Iac Mean
1.23534
In Ch Ikey
CVUANYCQTOGILD-QVHKTLOISA-N
Is Chiral
0
Ob Score
53.4305937153.43059453.431
Suppress
0
Tcm Name
大叶土木香
Admet Bbb
0.471
Chi V 3 C
1.40679
Chi V 3 P
5.15394
Es Sum D O
11.587
Es Sum T N
0
E Adj Equ
234.271
E Adj Mag
354.413
Hba Count
2
Hbd Count
0
Iac Total
45.7079
Jurs Rasa
0.79559
Jurs Rncg
0.2771
Jurs Rncs
6.11631
Jurs Rpcg
0.71487
Jurs Rpcs
6.56112
Jurs Rpsa
0.2044
Jurs Sasa
391.919
Jurs Tasa
311.81
Jurs Tpsa
80.1087
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
58.8371
Shadow Xz
42.0419
Shadow Yz
32.6559
Shadow Nu
1.88067
Tcm Name2
DA YE TU MU XIANG
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/4323.mol2
Reference
4, 658, 1521, 4415, 4736, 5422, 5508
Chi V 3 Ch
0
Dipole Mag
4.80058
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
5.458
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2147
Kappa 2 Am
3.55004
Kappa 3 Am
1.53664
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
8.147
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.896
Es Sum S Ch3
2.34
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-334.919
Jurs Dpsa 3
41.3663
Jurs Fnsa 1
0.92728
Jurs Fnsa 2
-1.03187
Jurs Fnsa 3
-0.0969
Jurs Fpsa 1
0.07271
Jurs Fpsa 2
0.02935
Jurs Fpsa 3
0.00865
Jurs Pnsa 1
363.419
Jurs Pnsa 2
-404.407
Jurs Pnsa 3
-37.9747
Jurs Ppsa 1
28.5001
Jurs Ppsa 3
3.39163
Jurs Wnsa 1
142.431
Jurs Wnsa 2
-158.495
Jurs Wnsa 3
-14.883
Jurs Wpsa 1
11.1697
Jurs Wpsa 3
1.32924
Num Pi Bonds
0
Tcm Name En
Largeleaf Inula
Admet Psa 2 D
26.23
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
5.636
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.889
Es Sum Sss Nh
0
Es Sum Ssss C
0.293
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.364
Admet Ext Ppb
1.94928
Drug Likeness
0.364
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
2
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
1
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
2
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.3302
Shadow Xyfrac
0.70009
Shadow Xzfrac
0.65059
Shadow Yzfrac
0.73076
Strain Energy
8.85
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
232.146
Molecular Sasa
404.488
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0241
Shadow Ylength
7.62348
Shadow Zlength
5.86176
Admet Bbb Level
1
Isomeric Smiles
C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C
Molecular Savol
348.872
Molecule Weight
232.321232.35
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.651807
Admet Solubility
-4.825
Canonical Smiles
CC12CCCC(=C)C1CC3C(C2)OC(=O)C3=C
Herb Alias Names
470-17-7iso-alantolactonCHEBI:5981(+/-)-IsoalantolactoneQTF89ZHT7VIsoalantolactone, (+/-)-(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-oneBYH07P620UNSC241036
Minimized Energy
23.69
Molecular Weight
232.150
Molecular Volume
203.05
Molecular Weight
232.318232.32
Molecule Formula
C15H20O2
Num Macro Chains
0
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.399
Admet Ext Hepatotoxic
-5.89972
Admet Unknown Alog P98
0
Molecular Surface Area
243.75
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.122
Admet Ext Ppb Applicability#Md
11.021
Fda Maximum Daily Dose (Fdamdd)
0.872
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.76748
Admet Ext Ppb Applicability#Mdpvalue
0.475829
Molecular Fractional Polar Surface Area
0.107
Admet Ext Hepatotoxic Applicability#Md
10.9448
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.161863
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007376
Quantitative Estimate Of Drug Likeness（Qed）
0.364