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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32982
- Core Entity Id
- 39852
- Source Entity Count
- 1
- Preferred Name
- Secotanapartholide a
- Name En
- Pubchem Id
- 10356188
- Smiles Canonical
- C=C1C(=O)O[C@H]([C@@H]2C(=O)C=C[C@@]2(C)O)[C@H]1CCC(C)=O
- Molecular Formula
- C15H18O5
- Molecular Weight
- 278.3040
- Inchikey
- RTOGTHJTQOMSQZ-GZCFXPHUSA-N
- Inchi
- InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12-,13-,15+/m0/s1
- Isomeric Smiles
- CC(=O)CC[C@@H]1[C@H](OC(=O)C1=C)[C@@H]2C(=O)C=C[C@@]2(C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9595
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6120
- Polar Surface Area
- 80.6700
- Molecular Volume
- 228.7800
- Alogp
- 0.6390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Secotanapartholide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Secotanapartholide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
seco-tanapartholide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
seco-tanapartholide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
刘寄奴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Herba Artemisiae Anomalae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4S,5S)-5-((1S,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl)-3-methylidene-4-(3-oxobutyl)oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,5S)-5-((1S,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl)-3-methylidene-4-(3-oxobutyl)oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL446076
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL446076
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6365420
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6365420
Role
alias
Source
HERB_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
seco-tanapartholide A刘寄奴Herba Artemisiae Anomalae(4S,5S)-5-((1S,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl)-3-methylidene-4-(3-oxobutyl)oxolan-2-oneCHEMBL446076SCHEMBL63654208.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043589
Tcmid
19620
Pub Chem
10356188
Tcmbank
TCMBANKIN024442
Etcm Ingredient
seco-tanapartholide A
Itcmdb Generated
ITX-INGREDIENT-5CC49D9CDA58ITX-INGREDIENT-D6F273C2F3E9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58418
Jx
2.16975
Jy
2.26845
Bic
0.76252
Cic
0.73774
Phi
3.75451
Sic
0.8293
Log D
0.639
Sc 0
20
Sc 1
21
Sc 2
32
Alog P
0.639
Chi 0
15.077
Chi 1
9.23688
Chi 2
9.40133
In Ch I
InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12-,13-,15+/m0/s1
Mol Wt
278.304
Pmi X
209.268
Energy
61.57
Sc 3 C
11
Sc 3 P
41
Smiles
C1([H])=C([H])[C@](O[H])(C([H])([H])[H])[C@]([H])([C@@]2([H])OC(=O)C(=C([H])[H])[C@]2([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H])C1=O
Zagreb
106
37 Flag
37
Chi 3 C
2.49097
Chi 3 P
7.06486
Chi V 0
11.5883
Chi V 1
6.58453
Chi V 2
5.68154
C Count
15
Kappa 1
16.3719
Kappa 2
6.01171
Kappa 3
3.27662
Mol Log P
0.9594999999999998
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
72.147
Chi 3 Ch
0
Dipole X
-0.92006
Dipole Y
-2.19481
Dipole Z
1.5653
Iac Mean
1.42498
In Ch Ikey
RTOGTHJTQOMSQZ-GZCFXPHUSA-N
Is Chiral
0
Tcm Name
刘寄奴
Admet Bbb
-1.248
Chi V 3 C
1.13526
Chi V 3 P
4.0066
Es Sum D O
34.757
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
4
Hbd Count
0
Iac Total
54.1496
Jurs Rasa
0.60936
Jurs Rncg
0.2164
Jurs Rncs
8.39354
Jurs Rpcg
0.32395
Jurs Rpcs
2.73851
Jurs Rpsa
0.39063
Jurs Sasa
455.016
Jurs Tasa
277.272
Jurs Tpsa
177.744
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
71.025
Shadow Xz
46.5612
Shadow Yz
39.9993
Shadow Nu
1.86525
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/刘寄奴/Structure/seco-tanapartholide A.mol2
Chi V 3 Ch
0
Dipole Mag
2.84848
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
10.257
Es Sum Ss O
5.237
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.8115
Kappa 2 Am
5.0697
Kappa 3 Am
2.67181
Num Hdonors
1
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
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
3.689
Es Sum Dds N
0
Es Sum Ds Ch
2.72
Es Sum Dss C
-0.556
Es Sum S Ch3
2.976
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-326.524
Jurs Dpsa 3
65.742
Jurs Fnsa 1
0.8588
Jurs Fnsa 2
-1.52862
Jurs Fnsa 3
-0.13247
Jurs Fpsa 1
0.14119
Jurs Fpsa 2
0.1258
Jurs Fpsa 3
0.01201
Jurs Pnsa 1
390.77
Jurs Pnsa 2
-695.546
Jurs Pnsa 3
-60.2753
Jurs Ppsa 1
64.246
Jurs Ppsa 3
5.46667
Jurs Wnsa 1
177.807
Jurs Wnsa 2
-316.485
Jurs Wnsa 3
-27.4263
Jurs Wpsa 1
29.233
Jurs Wpsa 3
2.48742
Num Pi Bonds
0
Tcm Name En
Herba Artemisiae Anomalae
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
81.648
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
0.678
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2
Es Sum Sss Nh
0
Es Sum Ssss C
-1.347
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
0.639
Admet Ext Ppb
-0.380451
Drug Likeness
0.612
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
4
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
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
10
Organic Count
20
Rad Of Gyration
2.74386
Shadow Xyfrac
0.60233
Shadow Xzfrac
0.60505
Shadow Yzfrac
0.63272
Strain Energy
15.02
Es Count Ss Ch2
2
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
278.115
Molecular Sasa
443.207
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9808
Shadow Ylength
9.84211
Shadow Zlength
6.42314
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
3
Isomeric Smiles
CC(=O)CC[C@@H]1[C@H](OC(=O)C1=C)[C@@H]2C(=O)C=C[C@@]2(C)O
Molecular Savol
388.819
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.38236
Admet Solubility
-1.732
Canonical Smiles
CC(=O)CCC1C(OC(=O)C1=C)C2C(=O)C=CC2(C)O
Herb Alias Names
(4S,5S)-5-((1S,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl)-3-methylidene-4-(3-oxobutyl)oxolan-2-one(4S,5S)-5-[(1S,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-oneCHEMBL446076SCHEMBL6365420
Minimized Energy
46.55
Molecular Weight
278.120
Molecular Volume
228.78
Molecular Weight
278.3
Num Macro Chains
0
Molecular Formula
C15H18O5
Molecular Formula
C15H18O5
Molecular Formula
C15H18O5
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
138.701
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.793
Admet Ext Hepatotoxic
-5.69601
Admet Unknown Alog P98
0
Molecular Surface Area
287.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
80.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.312
Admet Ext Ppb Applicability#Md
11.9703
Fda Maximum Daily Dose (Fdamdd)
0.680
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5494
Admet Ext Ppb Applicability#Mdpvalue
0.101105
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
10.0676
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.049258
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.077628
Quantitative Estimate Of Drug Likeness（Qed）
0.612