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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12400
- Core Entity Id
- 16953
- Source Entity Count
- 1
- Preferred Name
- Beta-erythroidine
- Name En
- Pubchem Id
- 10074
- Smiles Canonical
- COC1CC23C4=C(CCN2CC=C3C=C1)COC(=O)C4
- Molecular Formula
- C16H19NO3
- Molecular Weight
- 273.3320
- Inchikey
- PXWINCSLFXUWBZ-BBRMVZONSA-N
- Inchi
- InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13-,16-/m0/s1
- Isomeric Smiles
- CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4
- Cas Id
- Ob Score
- Mol Logp
- 1.5893
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5370
- Polar Surface Area
- 38.7700
- Molecular Volume
- 225.6900
- Alogp
- 0.8040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-erythroidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-erythroidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-erythroidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-beta-erythroidine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-beta-erythroidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
12,13-Didehydro-13,14-dihydro-alpha-erythroidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
12,13-Didehydro-13,14-dihydro-alpha-erythroidine
Role
alias
Source
HERB_v2
Preferred
No
Name
466-81-9
Role
alias
Source
HERB_v2
Preferred
No
Name
466-81-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
7334EOU8K5
Role
alias
Source
itcmdb_public
Preferred
No
Name
7334EOU8K5
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0036194
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0036194
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27795
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27795
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3318888
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3318888
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7334EOU8K5
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7334EOU8K5
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-erythroidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-erythroidine
Role
alias
Source
HERB_v2
Preferred
No
Name
β-erythroidine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-beta-erythroidine12,13-Didehydro-13,14-dihydro-alpha-erythroidine466-81-97334EOU8K5BRN 0036194CHEBI:27795CHEMBL3318888UNII-7334EOU8K5b-erythroidineβ-erythroidine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018096
Npass
NPC241426
Tcmid
257657340
Tcm Id
12468218676295
Pub Chem
10074
Tcmbank
TCMBANKIN041267
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.08418
Jx
1.78996
Jy
1.86267
Bic
0.85894
Cic
0.23774
Phi
2.7402
Sic
0.94499
Log D
0.803
Sc 0
20
Sc 1
23
Sc 2
35
Alog P
0.804
Chi 0
13.7423
Chi 1
9.73635
Chi 2
9.00146
In Ch I
InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13-,16-/m0/s1
Mol Wt
273.3320000000001
Pmi X
176.444
Energy
46.1
Sc 3 C
10
Sc 3 P
53
Smiles
COC1CC23C4=C(CCN2CC=C3C=C1)COC(=O)C4
Zagreb
116
Chi 3 C
1.51577
Chi 3 P
8.35856
Chi V 0
11.724
Chi V 1
7.27521
Chi V 2
5.97271
Kappa 1
13.6484
Kappa 2
5.0253
Kappa 3
1.96084
Mol Log P
1.5893
Sc 3 Ch
0
Alog P Mr
77.807
Chi 3 Ch
0
Dipole X
3.34678
Dipole Y
-1.1423
Dipole Z
1.92735
Iac Mean
1.45295
In Ch Ikey
PXWINCSLFXUWBZ-BBRMVZONSA-N
Is Chiral
0
Admet Bbb
-0.515
Chi V 3 C
0.86607
Chi V 3 P
5.17677
Es Sum D O
11.785
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
3
Hbd Count
0
Iac Total
56.6652
Jurs Rasa
0.74191
Jurs Rncg
0.2454
Jurs Rncs
5.41652
Jurs Rpcg
0.43417
Jurs Rpcs
4.19459
Jurs Rpsa
0.25808
Jurs Sasa
423.205
Jurs Tasa
313.984
Jurs Tpsa
109.221
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
65.7876
Shadow Xz
38.4646
Shadow Yz
41.5698
Shadow Nu
1.60248
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2878.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.02747
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
10.811
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5061
Kappa 2 Am
4.38219
Kappa 3 Am
1.65478
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
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
6.627
Es Sum Dss C
3.871
Es Sum S Ch3
1.756
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.509
Jurs Dpsa 1
-14.5428
Jurs Dpsa 3
44.7882
Jurs Fnsa 1
0.51718
Jurs Fnsa 2
-0.79508
Jurs Fnsa 3
-0.08408
Jurs Fpsa 1
0.48281
Jurs Fpsa 2
0.29503
Jurs Fpsa 3
0.02175
Jurs Pnsa 1
218.874
Jurs Pnsa 2
-336.478
Jurs Pnsa 3
-35.5798
Jurs Ppsa 1
204.331
Jurs Ppsa 3
9.20842
Jurs Wnsa 1
92.6286
Jurs Wnsa 2
-142.399
Jurs Wnsa 3
-15.0576
Jurs Wpsa 1
86.474
Jurs Wpsa 3
3.89705
Num Pi Bonds
0
Admet Psa 2 D
38.513
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.874
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.122
Es Sum Sss Nh
0
Es Sum Ssss C
-0.109
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
0.804
Admet Ext Ppb
-3.08016
Drug Likeness
0.537
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
3
Es Count Dss C
4
Es Count S Ch3
1
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
4
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
2.2688
Shadow Xyfrac
0.68408
Shadow Xzfrac
0.64094
Shadow Yzfrac
0.66812
Strain Energy
11.68
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
273.136
Molecular Sasa
450.985
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.63115
Shadow Ylength
9.98521
Shadow Zlength
6.23106
Admet Bbb Level
2
Isomeric Smiles
CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4
Molecular Savol
392.572
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.94115
Admet Solubility
-2.786
Canonical Smiles
COC1CC23C4=C(CCN2CC=C3C=C1)COC(=O)C4
Herb Alias Names
466-81-9BRN 003619412,13-Didehydro-13,14-dihydro-alpha-erythroidineCHEBI:27795CHEMBL33188887334EOU8K5b-erythroidineUNII-7334EOU8K5(+)-beta-erythroidine
Minimized Energy
34.42
Molecular Volume
225.69
Molecular Weight
273.33 g/mol
Num Macro Chains
0
Molecular Formula
C16H19NO3
Molecular Formula
C16H19NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
50.6771
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.48
Admet Ext Hepatotoxic
-5.63173
Admet Unknown Alog P98
0
Molecular Surface Area
268.78
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
38.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.112
Admet Ext Ppb Applicability#Md
13.9969
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.6417
Admet Ext Ppb Applicability#Mdpvalue
0.000106
Molecular Fractional Polar Surface Area
0.144
Admet Ext Hepatotoxic Applicability#Md
13.7002
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0