ITCMDBv1
IngredientID 14973

Codonolactone

C15H20O3

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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
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14973
Core Entity Id
19807
Source Entity Count
1
Preferred Name
Codonolactone
Name En
Pubchem Id
155948
Smiles Canonical
C=C1CCC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12
Molecular Formula
C15H20O3
Molecular Weight
248.3220
Inchikey
FBMORZZOJSDNRQ-GLQYFDAESA-N
Inchi
InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
Isomeric Smiles
CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)O)C
Cas Id
73030-71-4
Ob Score
68.1130
Mol Logp
2.7047
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.5290
Polar Surface Area
46.5300
Molecular Volume
213.3400
Alogp
2.5720

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Atractylenolide Iii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Atractylenolide III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Atractylenolide Iii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Atractylenolide iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atractylenolide iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Codonolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Codonolactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Codonolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
atractylenolide III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
atractylenolide iii; codonolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白术;球花党蔘;党参;川党参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苍朮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI ZHU; QIU HUA DANG SHEN; DANG SHEN; CHUAN DANG SHEN;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Atractylodes lancea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Largehead Atractylodes; Subglobose Asiabell; Pilose Asiabell; Szechwan Tangshen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4AR,8AS,9AR)-9A-HYDROXY-3,8A-DIMETHYL-5-METHYLIDENE-4H,4AH,6H,7H,8H,9H-NAPHTHO[2,3-B]FURAN-2-ONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8aalpha-Dimethyl-5-methylene-9aalpha-hydroxy-4abeta,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
73030-71-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
73030-71-4
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxyasterolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxyasterolide
Role
alias
Source
HERB_v2
Preferred
No
Name
8beta-Hydroxyasterolide
Role
alias
Source
HERB_v2
Preferred
No
Name
8beta-Hydroxyasterolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
AtractylenolideIII
Role
alias
Source
HERB_v2
Preferred
No
Name
AtractylenolideIII
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486961
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL486961
Role
alias
Source
itcmdb_public
Preferred
No
Name
Codonolactone
Role
alias
Source
TCMBank
Preferred
No
Name
Codonolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Codonolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 8108
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 8108
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00238543
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00238543
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC14452259
Role
alias
Source
SymMap_v2
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Atractylenolide Iiiatractylenolide iii; codonolactone白术;球花党蔘;党参;川党参苍朮BAI ZHU; QIU HUA DANG SHEN; DANG SHEN; CHUAN DANG SHEN;Atractylodes lanceaLargehead Atractylodes; Subglobose Asiabell; Pilose Asiabell; Szechwan Tangshen(4AR,8AS,9AR)-9A-HYDROXY-3,8A-DIMETHYL-5-METHYLIDENE-4H,4AH,6H,7H,8H,9H-NAPHTHO[2,3-B]FURAN-2-ONE(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one3,8aalpha-Dimethyl-5-methylene-9aalpha-hydroxy-4abeta,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one73030-71-48-Hydroxyasterolide8beta-HydroxyasterolideAtractylenolideIIICHEMBL486961HSDB 8108MFCD00238543ZINC1445225916.化湿药(9-9)dampness-resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
73030-71-4
Herb
HBIN017287HBIN021217
Npass
NPC10636NPC222628
Tcmid
196723927
Tcmsp
MOL000045MOL000178MOL000181
Sym Map
SMIT00386SMIT18470
Tcm Id
1637555456499
Pub Chem
1559485321031
Tcmbank
TCMBANKIN039845TCMBANKIN052077TCMBANKIN059820
Etcm Ingredient
atractylenolide III
Itcmdb Generated
ITX-INGREDIENT-656E82B3BAB8ITX-INGREDIENT-6B96EF23F3A1ITX-INGREDIENT-78E2EC56F742ITX-INGREDIENT-E86E96D8CB65

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.503253.57243
Jx
1.911881.99049
Jy
1.971772.05196
Bic
0.785580.78973
Cic
0.597490.66666
Phi
2.389652.52286
Sic
0.840120.85671
Log D
2.5722.924
Sc 0
18
Sc 1
20
Sc 2
33
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.5722.924
Chi 0
13.1294
Chi 1
8.3566
Chi 2
8.84356
In Ch I
InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
Mol Wt
248.3219999999999
Pmi X
80.674985.2187
Cas Id
73030-71-4
Energy
26.8638.96
Sc 3 C
13
Sc 3 P
46
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])[C@@]2(O[H])C(=C(C([H])([H])[H])C(=O)O2)C3([H])[H])[C@]3([H])C(=C([H])[H])C1([H])[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])[C@](O[H])(OC(=O)[C@@]2([H])C([H])([H])[H])[C@@]2([H])C3([H])[H])[C@@]3([H])C(=C([H])[H])C1([H])[H]CC1=C2CC3C(=C)CCCC3(CC2(OC1=O)O)C
Zagreb
106
37 Flag
37
Chi 3 C
2.50472
Chi 3 P
7.52065
Chi V 0
11.083711.2384
Chi V 1
6.692896.98562
Chi V 2
6.376776.79197
C Count
15
Kappa 1
13.005
Kappa 2
3.99632
Kappa 3
1.81474
Mol Log P
2.704700000000001
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
68.02668.503
Chi 3 Ch
0
Dipole X
-4.32897-4.57685
Dipole Y
-2.22708-2.31716
Dipole Z
-1.5293-1.7455
Iac Mean
1.285281.3059
In Ch Ikey
FBMORZZOJSDNRQ-GLQYFDAESA-N
Is Chiral
0
Ob Score
68.1129985968.11299968.113
Suppress
0
Tcm Name
白术;球花党蔘;党参;川党参苍朮
Admet Bbb
-0.1040.005
Chi V 3 C
1.565451.67349
Chi V 3 P
5.123485.55866
Es Sum D O
11.67411.732
Es Sum T N
0
E Adj Equ
258.455
E Adj Mag
398.93
Hba Count
2
Hbd Count
0
Iac Total
49.624451.4114
Jurs Rasa
0.731730.73824
Jurs Rncg
0.260820.26941
Jurs Rncs
8.160488.54468
Jurs Rpcg
0.503920.55178
Jurs Rpcs
3.773074.93103
Jurs Rpsa
0.261750.26826
Jurs Sasa
401.101402.36
Jurs Tasa
294.42296.111
Jurs Tpsa
104.99107.94
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
58.817361.1711
Shadow Xz
43.849649.2808
Shadow Yz
30.18736.6707
Shadow Nu
1.675941.99175
Tcm Name2
BAI ZHU; QIU HUA DANG SHEN; DANG SHEN; CHUAN DANG SHEN;
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/16.化湿药(9-9)/苍朮/Structure/Atractylenolide III.mol2/TCM_database/2003_3d_all/725.mol2
Reference
2, 632, 660, 5508
Chi V 3 Ch
0
Dipole Mag
5.142755.3809
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
10.61110.669
Es Sum Ss O
5.2275.301
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.121712.3682
Kappa 2 Am
3.548493.67163
Kappa 3 Am
1.573061.63892
Num Hdonors
1
Num Chains
5
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
4.1944.217
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.0622.293
Es Sum S Ch3
3.9464.089
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-316.567-327.004
Jurs Dpsa 3
46.159647.5981
Jurs Fnsa 1
0.894620.90635
Jurs Fnsa 2
-1.21637-1.25092
Jurs Fnsa 3
-0.10721-0.11184
Jurs Fpsa 1
0.093640.10537
Jurs Fpsa 2
0.049430.05577
Jurs Fpsa 3
0.006830.00751
Jurs Pnsa 1
358.834364.682
Jurs Pnsa 2
-489.416-501.743
Jurs Pnsa 3
-43.1351-44.8584
Jurs Ppsa 1
37.678142.2671
Jurs Ppsa 3
2.739673.02456
Jurs Wnsa 1
143.929146.733
Jurs Wnsa 2
-196.921-201.25
Jurs Wnsa 3
-17.3558-17.9928
Jurs Wpsa 1
15.160216.9534
Jurs Wpsa 3
1.098881.21696
Num Pi Bonds
0
Tcm Name En
Atractylodes lanceaLargehead Atractylodes; Subglobose Asiabell; Pilose Asiabell; Szechwan Tangshen
Level1 Name
16.化湿药(9-9)
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
4.5024.741
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.1940.38
Es Sum Sss Nh
0
Es Sum Ssss C
-1.177-1.331
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.5722.924
Admet Ext Ppb
0.3523850.583466
Drug Likeness
0.529
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
24
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
2022
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.322392.37886
Shadow Xyfrac
0.650830.71642
Shadow Xzfrac
0.651180.66111
Shadow Yzfrac
0.680050.70417
Strain Energy
10.876.84
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
13
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
248.141250.157
Molecular Sasa
410.593412.741
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.26211.4937
Shadow Ylength
7.428728.0245
Shadow Zlength
5.770656.71978
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
12
Isomeric Smiles
CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)O)C
Molecular Savol
354.037354.353
Molecule Weight
248.35
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.055947-3.743
Admet Solubility
-3.732-4.042
Canonical Smiles
CC1=C2CC3C(=C)CCCC3(CC2(OC1=O)O)C
Herb Alias Names
73030-71-4CodonolactoneAtractylenolideIII8beta-Hydroxyasterolide8-HydroxyasterolideHSDB 8108MFCD00238543(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-oneCHEMBL486961
Minimized Energy
20.0228.09
Molecular Weight
250.160
Molecular Volume
213.34218.49
Molecular Weight
248.318248.32250.333
Molecule Formula
C15H18O2|C15H20O3
Num Macro Chains
0
Molecular Formula
C15H22O3
Molecular Formula
C15H20O3C15H22O3
Molecular Formula
C15H20O3
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
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.707-2.882
Admet Ext Hepatotoxic
-4.78878-6.23817
Admet Unknown Alog P98
0
Molecular Surface Area
260261.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
23
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
0.2050.207
Admet Ext Ppb Applicability#Md
10.96268.33081
Fda Maximum Daily Dose (Fdamdd)
0.867
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.302649.17548
Admet Ext Ppb Applicability#Mdpvalue
0.5063060.999897
Molecular Fractional Polar Surface Area
0.1770.178
Admet Ext Hepatotoxic Applicability#Md
10.63839.82889
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.3283360.664176
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.018360.128183
Quantitative Estimate Of Drug Likeness（Qed）
0.531