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Herb: 1Ingredient: 1Target: 7Links: 15
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44301
- Core Entity Id
- 87312
- Source Entity Count
- 1
- Preferred Name
- (-)-1(S)-norcoclaurine
- Name En
- Pubchem Id
- 440927
- Smiles Canonical
- Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1
- Molecular Formula
- C16H17NO3
- Molecular Weight
- 271.3110
- Inchikey
- WZRCQWQRFZITDX-AWEZNQCLSA-N
- Inchi
- InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.6490
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 72.7200
- Molecular Volume
- 217.1100
- Alogp
- 2.6490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-1(S)-norcoclaurine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-1(S)-norcoclaurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
莲子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Nelumbo nucifera Gaertn
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nelumbo nucifera Gaertn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.固精缩尿止带药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
secure essence, reduce urination and check vaginal discharge
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
莲子Nelumbo nucifera Gaertn14.收涩药(17-17)astringent medicinal3.固精缩尿止带药(6-6)secure essence, reduce urination and check vaginal discharge
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN014547
Etcm Ingredient
(-)-1(S)-norcoclaurine
Itcmdb Generated
ITX-INGREDIENT-8FB12C3A232EITX-INGREDIENT-B1EB9610ACF6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.48418
Jx
1.85637
Jy
1.90538
Bic
0.72476
Cic
0.83774
Phi
3.54493
Sic
0.80616
Log D
2.005
Sc 0
20
Sc 1
22
Sc 2
31
Alog P
2.649
Chi 0
14.1125
Chi 1
9.63103
Chi 2
8.90248
Pmi X
93.2425
Energy
28.48
Sc 3 C
7
Sc 3 P
40
Smiles
c1(O[H])c([H])c(C([H])([H])C([H])([H])N([H])[C@@]2([H])C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])c2c([H])c1O[H]
Zagreb
106
37 Flag
37
Chi 3 C
1.43361
Chi 3 P
7.42222
Chi V 0
11.0044
Chi V 1
6.69314
Chi V 2
5.16701
C Count
16
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
3.4425
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
76.734
Chi 3 Ch
0
Dipole X
1.26441
Dipole Y
-2.2758
Dipole Z
0.2684
Iac Mean
1.47318
Is Chiral
0
Tcm Name
莲子
Admet Bbb
-0.526
Chi V 3 C
0.60894
Chi V 3 P
3.77304
Es Sum D O
0
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
0
Hbd Count
4
Iac Total
54.508
Jurs Rasa
0.63946
Jurs Rncg
0.20671
Jurs Rncs
11.0302
Jurs Rpcg
0.32678
Jurs Rpcs
2.20993
Jurs Rpsa
0.36053
Jurs Sasa
445.311
Jurs Tasa
284.759
Jurs Tpsa
160.552
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
76.5712
Shadow Xz
48.0967
Shadow Yz
27.7832
Shadow Nu
3.54628
Tcm Name2
Nelumbo nucifera Gaertn
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/14.收涩药(17-17)/3.固精缩尿止带药(6-6)/莲子/Nelumbo nucifera Gaertn/Structure/(-)-1(S)-norcoclaurine.mol2
Chi V 3 Ch
0
Dipole Mag
2.61726
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
28.579
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2717
Kappa 2 Am
5.34208
Kappa 3 Am
2.76368
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.425
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.327
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
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.429
Es Sum Sss N
0
Jurs Dpsa 1
-390.726
Jurs Dpsa 3
66.0439
Jurs Fnsa 1
0.93871
Jurs Fnsa 2
-1.63883
Jurs Fnsa 3
-0.14352
Jurs Fpsa 1
0.06128
Jurs Fpsa 2
0.01905
Jurs Fpsa 3
0.00479
Jurs Pnsa 1
418.019
Jurs Pnsa 2
-729.787
Jurs Pnsa 3
-63.9082
Jurs Ppsa 1
27.2925
Jurs Ppsa 3
2.1357
Jurs Wnsa 1
186.148
Jurs Wnsa 2
-324.982
Jurs Wnsa 3
-28.459
Jurs Wpsa 1
12.1536
Jurs Wpsa 3
0.95105
Num Pi Bonds
0
Tcm Name En
Nelumbo nucifera Gaertn
Level1 Name
14.收涩药(17-17)
Level2 Name
3.固精缩尿止带药(6-6)
Admet Psa 2 D
75.256
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.464
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.106
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
4
Admet Alog P98
2.649
Admet Ext Ppb
-9.4275
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
2.87456
Shadow Xyfrac
0.57805
Shadow Xzfrac
0.747
Shadow Yzfrac
0.7438
Strain Energy
28.62
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
271.121
Molecular Sasa
467.396
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1106
Shadow Ylength
8.76633
Shadow Zlength
4.26096
Level1 Name En
astringent medicinal
Level2 Name En
secure essence, reduce urination and check vaginal discharge
Admet Bbb Level
3
Molecular Savol
411.138
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.7479
Admet Solubility
-2.883
Minimized Energy
-0.14
Molecular Weight
271.120
Molecular Volume
217.11
Molecular Weight
271.311
Num Macro Chains
0
Molecular Formula
C16H17NO3
Molecular Formula
C16H17NO3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
138.243
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.209
Admet Ext Hepatotoxic
-0.574698
Admet Unknown Alog P98
0
Molecular Surface Area
264.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
72.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.295
Admet Ext Ppb Applicability#Md
8.55929
Fda Maximum Daily Dose (Fdamdd)
0.977
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3857
Admet Ext Ppb Applicability#Mdpvalue
0.999622
Molecular Fractional Polar Surface Area
0.274
Admet Ext Hepatotoxic Applicability#Md
7.35781
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.064591
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.982141
Quantitative Estimate Of Drug Likeness（Qed）
0.632