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Herb: 5Ingredient: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34032
- Core Entity Id
- 41023
- Source Entity Count
- 1
- Preferred Name
- Supinine
- Name En
- Pubchem Id
- 108053
- Smiles Canonical
- CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O
- Molecular Formula
- C15H25NO4
- Molecular Weight
- 283.3680
- Inchikey
- DRVWTOSBCBKXOR-ZLDLUXBVSA-N
- Inchi
- InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1
- Isomeric Smiles
- C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7019
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5740
- Polar Surface Area
- 70.0000
- Molecular Volume
- 250.7300
- Alogp
- 1.2870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Supinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Supinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Supinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
supinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
551-58-6
Role
alias
Source
HERB_v2
Preferred
No
Name
551-58-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-51772
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-51772
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (2S,3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (2S,3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aS-(7(2R*,3S*),7aR*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aS-(7(2R*,3S*),7aR*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70203622
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70203622
Role
alias
Source
itcmdb_public
Preferred
No
Name
Supinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Supinin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-W11Q632E7K
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-W11Q632E7K
Role
alias
Source
HERB_v2
Preferred
No
Name
W11Q632E7K
Role
alias
Source
HERB_v2
Preferred
No
Name
W11Q632E7K
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
仰心天芥菜;晚花泽兰;多须公;大尾摇;大麻叶泽兰;斑草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG XIN TIAN JIE CAI;WAN HUA ZE LAN;DUO XU GONG;DA WEI YAO;DA MA YE ZE LAN;DA WEI YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Supine Heliotrope*;Late-flower Boneset;Lavender-gustatory Eupatorium*;Indian Heliotrope;Hemp-agrimony;Indian Heliotrope
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Amabiline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
amabiline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S)-((S)-2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3-dihydroxy-2-isopropylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
17958-43-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester, (2S,3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2617
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60939241
Role
alias
Source
HERB_v2
Preferred
No
Name
Supinidine (2S,3S)-2,3-dihydroxy-2-isopropylbutyrate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
551-58-6AI3-51772Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (2S,3R)-Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aS-(7(2R*,3S*),7aR*))-DTXSID70203622SupininUNII-W11Q632E7KW11Q632E7K[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate仰心天芥菜;晚花泽兰;多须公;大尾摇;大麻叶泽兰;斑草YANG XIN TIAN JIE CAI;WAN HUA ZE LAN;DUO XU GONG;DA WEI YAO;DA MA YE ZE LAN;DA WEI YAOSupine Heliotrope*;Late-flower Boneset;Lavender-gustatory Eupatorium*;Indian Heliotrope;Hemp-agrimony;Indian HeliotropeAmabiline(2S,3S)-((S)-2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3-dihydroxy-2-isopropylbutanoate(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoate17958-43-9Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolidizin-7-yl)methyl esterButanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester, (2S,3S)-CHEBI:2617DTXSID60939241Supinidine (2S,3S)-2,3-dihydroxy-2-isopropylbutyrate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045153HBIN015802
Npass
NPC81854
Tcmid
204721011
Pub Chem
108053442706
Tcmbank
TCMBANKIN013276TCMBANKIN053185TCMBANKIN002352
Etcm Ingredient
Supinine
Itcmdb Generated
ITX-INGREDIENT-FAC2F19B4FA0ITX-INGREDIENT-2BCC08A4A8C3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.62192
Jx
1.86813
Jy
1.97342
Bic
0.80068
Cic
0.69999
Phi
4.63945
Sic
0.83803
Log D
1.067
Sc 0
20
Sc 1
21
Sc 2
31
Alog P
1.287
Chi 0
14.9138
Chi 1
9.36893
Chi 2
8.84609
In Ch I
InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1
Mol Wt
283.3679999999999
Pmi X
104.029
Energy
51.25
Sc 3 C
10
Sc 3 P
42
Smiles
CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O
Zagreb
104
Chi 3 C
1.84711
Chi 3 P
7.75195
Chi V 0
12.5031
Chi V 1
7.37618
Chi V 2
6.16415
Kappa 1
16.3719
Kappa 2
6.40582
Kappa 3
3.12244
Mol Log P
0.7019
Sc 3 Ch
0
Alog P Mr
76.622
Chi 3 Ch
0
Dipole X
-0.76606
Dipole Y
2.4407
Dipole Z
1.99096
Iac Mean
1.43185
In Ch Ikey
DRVWTOSBCBKXOR-ZLDLUXBVSA-N
Is Chiral
0
Tcm Name
仰心天芥菜;晚花泽兰;多须公;大尾摇;大麻叶泽兰;斑草
Admet Bbb
-0.883
Chi V 3 C
1.08464
Chi V 3 P
4.5937
Es Sum D O
12.123
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
2
Hbd Count
1
Iac Total
64.4336
Jurs Rasa
0.78438
Jurs Rncg
0.19884
Jurs Rncs
6.47684
Jurs Rpcg
0.42715
Jurs Rpcs
1.75387
Jurs Rpsa
0.21561
Jurs Sasa
449.866
Jurs Tasa
352.87
Jurs Tpsa
96.9963
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
78.3236
Shadow Xz
47.9412
Shadow Yz
30.265
Shadow Nu
2.50382
Tcm Name2
YANG XIN TIAN JIE CAI;WAN HUA ZE LAN;DUO XU GONG;DA WEI YAO;DA MA YE ZE LAN;DA WEI YAO
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/7984.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.24157
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
20.021
Es Sum Ss O
5.278
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.6353
Kappa 2 Am
5.93458
Kappa 3 Am
2.84173
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
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
2.105
Es Sum Dss C
0.382
Es Sum S Ch3
4.803
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.367
Jurs Dpsa 1
-279.349
Jurs Dpsa 3
48.0453
Jurs Fnsa 1
0.81047
Jurs Fnsa 2
-1.5888
Jurs Fnsa 3
-0.09577
Jurs Fpsa 1
0.18952
Jurs Fpsa 2
0.13146
Jurs Fpsa 3
0.01103
Jurs Pnsa 1
364.607
Jurs Pnsa 2
-714.745
Jurs Pnsa 3
-43.0832
Jurs Ppsa 1
85.2588
Jurs Ppsa 3
4.96213
Jurs Wnsa 1
164.024
Jurs Wnsa 2
-321.54
Jurs Wnsa 3
-19.3817
Jurs Wpsa 1
38.355
Jurs Wpsa 3
2.23229
Num Pi Bonds
0
Tcm Name En
Supine Heliotrope*;Late-flower Boneset;Lavender-gustatory Eupatorium*;Indian Heliotrope;Hemp-agrimony;Indian Heliotrope
Admet Psa 2 D
71.214
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.514
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.174
Es Sum Sss Nh
0
Es Sum Ssss C
-1.839
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.287
Admet Ext Ppb
-6.40996
Drug Likeness
0.574
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
1
Es Count Dss C
2
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
9
Organic Count
20
Rad Of Gyration
2.98619
Shadow Xyfrac
0.68638
Shadow Xzfrac
0.66067
Shadow Yzfrac
0.66408
Strain Energy
4.5
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
283.178
Molecular Sasa
476.177
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4791
Shadow Ylength
8.46565
Shadow Zlength
5.38342
Admet Bbb Level
3
Isomeric Smiles
C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O
Molecular Savol
408.732
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.36364
Admet Solubility
-1.686
Canonical Smiles
CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O
Herb Alias Names
551-58-6SupininAI3-51772UNII-W11Q632E7KW11Q632E7KButanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (2S,3R)-Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aS-(7(2R*,3S*),7aR*))-DTXSID70203622[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
Minimized Energy
46.75
Molecular Weight
283.180
Molecular Volume
250.73
Molecular Weight
283.36 g/mol
Num Macro Chains
0
Molecular Formula
C15H25NO4
Molecular Formula
C15H25NO4
Molecular Formula
C15H25NO4
Num Rotatable Bonds
5
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
1
Num Rotatable Bonds
6
Molecular Polar Sasa
115.649
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.634
Admet Ext Hepatotoxic
0.764037
Admet Unknown Alog P98
0
Molecular Surface Area
311.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
70
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.242
Admet Ext Ppb Applicability#Md
12.9172
Fda Maximum Daily Dose (Fdamdd)
0.531
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6446
Admet Ext Ppb Applicability#Mdpvalue
0.007416
Molecular Fractional Polar Surface Area
0.224
Admet Ext Hepatotoxic Applicability#Md
7.79177
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000699
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.932133
Quantitative Estimate Of Drug Likeness（Qed）
0.574