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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18365
- Core Entity Id
- 23591
- Source Entity Count
- 1
- Preferred Name
- Ergolide
- Name En
- Pubchem Id
- 185786
- Smiles Canonical
- CC1CC2C(C(C3(C1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2
- Molecular Formula
- C17H22O5
- Molecular Weight
- 306.3580
- Inchikey
- JCDZXDWMCKMXFF-MMLVVLEOSA-N
- Inchi
- InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.0411
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5480
- Polar Surface Area
- 69.6700
- Molecular Volume
- 253.1300
- Alogp
- 1.8420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ergolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ergolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ergolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ergolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
((3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno(6,5-b)furan-9-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR)-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta)-4-(acetyloxy)decahydro-4a,8-dimethyl-3-methylene-azuleno(6,5-b)furan-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR)-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta)-4-(acetyloxy)decahydro-4a,8-dimethyl-3-methylene-azuleno(6,5-b)furan-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3ar,4s,4ar,7as,8r,9as)-4a,8-dimethyl-3-methylidene-2,5-dioxododecahydroazuleno[6,5-b]furan-4-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(3ar,4s,4ar,7as,8r,9as)-4a,8-dimethyl-3-methylidene-2,5-dioxododecahydroazuleno[6,5-b]furan-4-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
54999-07-4
Role
alias
Source
HERB_v2
Preferred
No
Name
54999-07-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno(6,5-b)furan-2,5-dione, 4-(acetyloxy)decahydro-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta)
Role
alias
Source
HERB_v2
Preferred
No
Name
Azuleno(6,5-b)furan-2,5-dione, 4-(acetyloxy)decahydro-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta)
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69340
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69340
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrobigelovin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrobigelovin
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
水朝阳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI CHAO YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Aquatic-sunflower Inula
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno(6,5-b)furan-9-yl) acetate(3aR)-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta)-4-(acetyloxy)decahydro-4a,8-dimethyl-3-methylene-azuleno(6,5-b)furan-2,5-dione(3ar,4s,4ar,7as,8r,9as)-4a,8-dimethyl-3-methylidene-2,5-dioxododecahydroazuleno[6,5-b]furan-4-yl acetate54999-07-4Azuleno(6,5-b)furan-2,5-dione, 4-(acetyloxy)decahydro-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta)CHEBI:69340Dihydrobigelovin[(3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate水朝阳SHUI CHAO YANGAquatic-sunflower Inula
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025500
Npass
NPC238593
Tcmid
7238
Pub Chem
185786
Tcmbank
TCMBANKIN037913TCMBANKIN050892
Etcm Ingredient
ergolide
Itcmdb Generated
ITX-INGREDIENT-24E5B1E7727CITX-INGREDIENT-5E2AA7590B28
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73215
Jx
2.04168
Jy
2.13416
Bic
0.77634
Cic
0.72727
Phi
3.60657
Sic
0.83691
Log D
1.842
Sc 0
22
Sc 1
24
Sc 2
38
Alog P
1.842
Chi 0
16.2317
Chi 1
10.2628
Chi 2
10.3095
In Ch I
InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1
Mol Wt
306.3580000000001
Pmi X
202.686
Energy
64.05
Sc 3 C
13
Sc 3 P
55
Smiles
CC1CC2C(C(C3(C1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2
Zagreb
124
37 Flag
37
Chi 3 C
2.38593
Chi 3 P
8.84533
Chi V 0
13.2564
Chi V 1
7.86725
Chi V 2
7.08883
C Count
17
Kappa 1
16.8438
Kappa 2
5.81717
Kappa 3
2.51239
Mol Log P
2.0411
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
77.68
Chi 3 Ch
0
Dipole X
1.11561
Dipole Y
0.52999
Dipole Z
-0.49576
Iac Mean
1.38661
In Ch Ikey
JCDZXDWMCKMXFF-MMLVVLEOSA-N
Is Chiral
0
Tcm Name
水朝阳
Admet Bbb
-0.689
Chi V 3 C
1.45195
Chi V 3 P
5.87811
Es Sum D O
36.203
Es Sum T N
0
E Adj Equ
324.142
E Adj Mag
474.842
Hba Count
5
Hbd Count
0
Iac Total
61.011
Jurs Rasa
0.68585
Jurs Rncg
0.1754
Jurs Rncs
1.39073
Jurs Rpcg
0.28575
Jurs Rpcs
2.62267
Jurs Rpsa
0.31414
Jurs Sasa
454.278
Jurs Tasa
311.569
Jurs Tpsa
142.709
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
76.0078
Shadow Xz
46.3907
Shadow Yz
44.8511
Shadow Nu
1.71106
Tcm Name2
SHUI CHAO YANG
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/旋覆花/Inula Britannica/structure/ergolide.mol2
Reference
430, 4415
Chi V 3 Ch
0
Dipole Mag
1.33088
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
11.03
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5613
Kappa 2 Am
5.09883
Kappa 3 Am
2.13826
Num Hdonors
0
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
3
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
3.836
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.44
Es Sum S Ch3
5.306
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-187.633
Jurs Dpsa 3
53.7724
Jurs Fnsa 1
0.70651
Jurs Fnsa 2
-1.25291
Jurs Fnsa 3
-0.10554
Jurs Fpsa 1
0.29348
Jurs Fpsa 2
0.29653
Jurs Fpsa 3
0.01283
Jurs Pnsa 1
320.956
Jurs Pnsa 2
-569.167
Jurs Pnsa 3
-47.94
Jurs Ppsa 1
133.322
Jurs Ppsa 3
5.83242
Jurs Wnsa 1
145.803
Jurs Wnsa 2
-258.56
Jurs Wnsa 3
-21.7781
Jurs Wpsa 1
60.5655
Jurs Wpsa 3
2.64954
Num Pi Bonds
0
Tcm Name En
Aquatic-sunflower Inula
Admet Psa 2 D
69.762
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.982
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.076
Es Sum Sss Nh
0
Es Sum Ssss C
-0.763
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
1.842
Admet Ext Ppb
-0.005197
Drug Likeness
0.548
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
0
Es Count Dss C
4
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
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
22
Rad Of Gyration
2.60721
Shadow Xyfrac
0.59167
Shadow Xzfrac
0.57917
Shadow Yzfrac
0.5974
Strain Energy
17.21
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
306.147
Molecular Sasa
467.505
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7069
Shadow Ylength
10.9731
Shadow Zlength
6.8419
Admet Bbb Level
3
Isomeric Smiles
C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2
Molecular Savol
405.622
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.67159
Admet Solubility
-3.69
Canonical Smiles
CC1CC2C(C(C3(C1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2
Herb Alias Names
54999-07-4Dihydrobigelovin[(3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetateCHEBI:69340(3ar,4s,4ar,7as,8r,9as)-4a,8-dimethyl-3-methylidene-2,5-dioxododecahydroazuleno[6,5-b]furan-4-yl acetate(3aR)-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta)-4-(acetyloxy)decahydro-4a,8-dimethyl-3-methylene-azuleno(6,5-b)furan-2,5-dioneAzuleno(6,5-b)furan-2,5-dione, 4-(acetyloxy)decahydro-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta)((3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno(6,5-b)furan-9-yl) acetate(3aR,4S,4aR,7aS,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxododecahydroazuleno(6,5-b)furan-4-yl acetate
Minimized Energy
46.84
Molecular Weight
306.150
Molecular Volume
253.13
Molecular Weight
306.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
109.23
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.144
Admet Ext Hepatotoxic
-8.13502
Admet Unknown Alog P98
0
Molecular Surface Area
309.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
69.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.233
Admet Ext Ppb Applicability#Md
11.865
Fda Maximum Daily Dose (Fdamdd)
0.586
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.00846
Admet Ext Ppb Applicability#Mdpvalue
0.126502
Molecular Fractional Polar Surface Area
0.225
Admet Ext Hepatotoxic Applicability#Md
8.84826
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.387839
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.534236
Quantitative Estimate Of Drug Likeness（Qed）
0.548