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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22261
- Core Entity Id
- 27927
- Source Entity Count
- 1
- Preferred Name
- Iridomyrmecin
- Name En
- Pubchem Id
- 442427
- Smiles Canonical
- CC1CCC2C1COC(=O)C2C
- Molecular Formula
- C10H16O2
- Molecular Weight
- 168.2360
- Inchikey
- LYEFRAMOOLOUKA-RBXMUDONSA-N
- Inchi
- InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C
- Cas Id
- Ob Score
- Mol Logp
- 1.8416
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5160
- Polar Surface Area
- 26.3000
- Molecular Volume
- 150.2300
- Alogp
- 2.1020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Iridomyrmecin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Iridomyrmecin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Iridomyrmecin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
iridomyrmecin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Iridomyrmecin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Iridomyrmecin
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,4aS,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,4aS,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
485-43-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
485-43-8
Role
alias
Source
HERB_v2
Preferred
No
Name
9736R92EPU
Role
alias
Source
itcmdb_public
Preferred
No
Name
9736R92EPU
Role
alias
Source
HERB_v2
Preferred
No
Name
IRIDOMYRMECIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
IRIDOMYRMECIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iridomirmecina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iridomirmecina
Role
alias
Source
HERB_v2
Preferred
No
Name
Iridomyrmexin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iridomyrmexin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 10974
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 10974
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9736R92EPU
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9736R92EPU
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoiridomyrmecin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoiridomyrmecin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Isoiridomyrmecin
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,4aR,7R,7aS)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
573-94-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopenta(c)pyran-3(1H)-one, hexahydro-4,7-dimethyl-, (4S-(4-alpha,4a-alpha,7-alpha,7a-alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501316641
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iridolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
木天蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU TIAN LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Silvervine Actinidia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Iridomyrmecin(4S,4aS,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one485-43-89736R92EPUIRIDOMYRMECIN [MI]IridomirmecinaIridomyrmexinNSC 10974UNII-9736R92EPUIsoiridomyrmecin(+)-Isoiridomyrmecin(4S,4aR,7R,7aS)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one573-94-4Cyclopenta(c)pyran-3(1H)-one, hexahydro-4,7-dimethyl-, (4S-(4-alpha,4a-alpha,7-alpha,7a-alpha))-DTXSID501316641Iridolactone木天蓼MU TIAN LIAOSilvervine Actinidia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030294HBIN030827
Npass
NPC29193NPC38716
Tcmid
1114611464
Pub Chem
442427120743
Tcmbank
TCMBANKIN021648TCMBANKIN029353TCMBANKIN051622
Etcm Ingredient
IridomyrmecinIsoiridomyrmecin
Itcmdb Generated
ITX-INGREDIENT-F51E2816EAB4ITX-INGREDIENT-8291255CFBAEITX-INGREDIENT-7DEC2D7DB288
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.85538
Jx
2.08035
Jy
2.1544
Bic
0.74996
Cic
0.72957
Phi
1.94992
Sic
0.79649
Log D
2.102
Sc 0
12
Sc 1
13
Sc 2
19
Alog P
2.102
Chi 0
8.71517
Chi 1
5.69837
Chi 2
5.29609
In Ch I
InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1
Mol Wt
168.236
Pmi X
39.1769
Energy
47.9
Sc 3 C
5
Sc 3 P
26
Smiles
CC1CCC2C1COC(=O)C2C
Zagreb
64
Chi 3 C
0.93602
Chi 3 P
4.76444
Chi V 0
7.74721
Chi V 1
4.86504
Chi V 2
4.30105
Kappa 1
8.59171
Kappa 2
3.04709
Kappa 3
1.33136
Mol Log P
1.8416
Sc 3 Ch
0
Alog P Mr
45.851
Chi 3 Ch
0
Dipole X
0.46376
Dipole Y
1.27497
Dipole Z
-0.15056
Iac Mean
1.2638
In Ch Ikey
LYEFRAMOOLOUKA-RBXMUDONSA-N
Is Chiral
0
Tcm Name
木天蓼
Admet Bbb
0.081
Chi V 3 C
0.72264
Chi V 3 P
3.66824
Es Sum D O
11.221
Es Sum T N
0
E Adj Equ
129.949
E Adj Mag
199.421
Hba Count
2
Hbd Count
0
Iac Total
35.3867
Jurs Rasa
0.76302
Jurs Rncg
0.36266
Jurs Rncs
7.53847
Jurs Rpcg
0.71504
Jurs Rpcs
2.24514
Jurs Rpsa
0.23697
Jurs Sasa
315.274
Jurs Tasa
240.56
Jurs Tpsa
74.7135
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
39.8657
Shadow Xz
36.9353
Shadow Yz
26.392
Shadow Nu
1.49281
Tcm Name2
MU TIAN LIAO
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/4305.mol2
Reference
6, 658, 1521
Chi V 3 Ch
0
Dipole Mag
1.36503
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
5.135
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.23833
Kappa 2 Am
2.84027
Kappa 3 Am
1.21833
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.018
Es Sum S Ch3
4.285
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-218.663
Jurs Dpsa 3
33.2388
Jurs Fnsa 1
0.84678
Jurs Fnsa 2
-0.73657
Jurs Fnsa 3
-0.09492
Jurs Fpsa 1
0.15321
Jurs Fpsa 2
0.05655
Jurs Fpsa 3
0.01051
Jurs Pnsa 1
266.968
Jurs Pnsa 2
-232.22
Jurs Pnsa 3
-29.9232
Jurs Ppsa 1
48.3052
Jurs Ppsa 3
3.31565
Jurs Wnsa 1
84.1681
Jurs Wnsa 2
-73.2127
Jurs Wnsa 3
-9.43399
Jurs Wpsa 1
15.2294
Jurs Wpsa 3
1.04533
Num Pi Bonds
0
Tcm Name En
Silvervine Actinidia
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
3.174
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.164
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.102
Admet Ext Ppb
-0.676015
Drug Likeness
0.516
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
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
10
Organic Count
12
Rad Of Gyration
1.61666
Shadow Xyfrac
0.71388
Shadow Xzfrac
0.6711
Shadow Yzfrac
0.70551
Strain Energy
13.72
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
168.115
Molecular Sasa
336.563
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.06414
Shadow Ylength
6.16089
Shadow Zlength
6.07186
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C
Molecular Savol
289.171
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.2395
Admet Solubility
-3.095
Canonical Smiles
CC1CCC2C1COC(=O)C2C
Herb Alias Names
Iridomyrmexin485-43-8(+)-IridomyrmecinIridomirmecinaUNII-9736R92EPU9736R92EPU(4S,4aS,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-oneNSC 10974IRIDOMYRMECIN [MI]
Minimized Energy
34.18
Molecular Weight
168.120
Molecular Volume
150.23
Molecular Weight
168.23 g/mol
Num Macro Chains
0
Molecular Formula
C10H16O2
Molecular Formula
C10H16O2
Molecular Formula
C10H16O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
13
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
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.706
Admet Ext Hepatotoxic
-5.20205
Admet Unknown Alog P98
0
Molecular Surface Area
176.25
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.147
Admet Ext Ppb Applicability#Md
8.37378
Fda Maximum Daily Dose (Fdamdd)
0.118
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7918
Admet Ext Ppb Applicability#Mdpvalue
0.999867
Molecular Fractional Polar Surface Area
0.149
Admet Ext Hepatotoxic Applicability#Md
6.11778
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.032336
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999962
Quantitative Estimate Of Drug Likeness（Qed）
0.516