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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18539
- Core Entity Id
- 23784
- Source Entity Count
- 1
- Preferred Name
- Erythratidine
- Name En
- Pubchem Id
- 442220
- Smiles Canonical
- COC1CC23C(=CC1O)CCN2CCC4=CC(=C(C=C34)OC)OC
- Molecular Formula
- C19H25NO4
- Molecular Weight
- 331.4120
- Inchikey
- YUWBVDCNLWYPIU-IPELMVKDSA-N
- Inchi
- InChI=1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/t15-,18+,19-/m0/s1
- Isomeric Smiles
- CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCC4=CC(=C(C=C34)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.8669
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8570
- Polar Surface Area
- 51.1600
- Molecular Volume
- 284.6800
- Alogp
- 1.6010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erythratidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erythratidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erythratidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Erythratidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
erythratidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3S,13bS)-2,11,12-trimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,13bS)-2,11,12-trimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,13bS)-2,11,12-trimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
41431-22-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
41431-22-5
Role
alias
Source
TCMBank
Preferred
No
Name
41431-22-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CGH
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CGH
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9CGH
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09424
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09424
Role
alias
Source
HERB_v2
Preferred
No
Name
C09424
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4839
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4839
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4839
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50331775
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50331775
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50331775
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erythratidine
Role
alias
Source
TCMBank
Preferred
No
Name
Q27106502
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106502
Role
alias
Source
itcmdb_public
Preferred
No
Name
黑刺刺桐;加勒比刺桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI CI CI TONG;JIA LE BI CI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BIackstick CoraIbean*;Caribbean Coralbean*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3S,13bS)-2,11,12-trimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-3-ol41431-22-5AC1L9CGHC09424CHEBI:4839DTXSID50331775Q27106502黑刺刺桐;加勒比刺桐HEI CI CI TONG;JIA LE BI CI TONGBIackstick CoraIbean*;Caribbean Coralbean*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025690
Npass
NPC96468
Tcmid
7330
Sym Map
SMIT15307
Pub Chem
442220
Tcmbank
TCMBANKIN020894TCMBANKIN055903
Etcm Ingredient
Erythratidine
Itcmdb Generated
ITX-INGREDIENT-3F47A2F1D8CAITX-INGREDIENT-F2F07C52A022
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85538
Jx
1.84743
Jy
1.93028
Bic
0.7782
Cic
0.72957
Phi
4.01428
Sic
0.84087
Log D
1.585
Sc 0
24
Sc 1
27
Sc 2
41
Type
Other ingredients
Alog P
1.601
Chi 0
16.897
Chi 1
11.6337
Chi 2
10.421
In Ch I
InChI=1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/t15-,18+,19-/m0/s1
Mol Wt
331.412
Pmi X
232.731
Energy
101.12
Sc 3 C
12
Sc 3 P
63
Smiles
COC1CC23C(=CC1O)CCN2CCC4=CC(=C(C=C34)OC)OC
Zagreb
136
Chi 3 C
1.75867
Chi 3 P
10.0078
Chi V 0
14.5414
Chi V 1
8.5619
Chi V 2
6.87243
Kappa 1
17.4156
Kappa 2
6.62224
Kappa 3
2.56084
Mol Log P
1.8669
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.837
Chi 3 Ch
0
Dipole X
-3.20597
Dipole Y
1.49666
Dipole Z
-1.49748
Iac Mean
1.43497
In Ch Ikey
YUWBVDCNLWYPIU-IPELMVKDSA-N
Is Chiral
0
Suppress
0
Tcm Name
黑刺刺桐;加勒比刺桐
Admet Bbb
-0.466
Chi V 3 C
0.99064
Chi V 3 P
5.98034
Es Sum D O
0
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
3
Hbd Count
1
Iac Total
70.3137
Jurs Rasa
0.81116
Jurs Rncg
0.195
Jurs Rncs
7.64722
Jurs Rpcg
0.17559
Jurs Rpcs
1.18748
Jurs Rpsa
0.18883
Jurs Sasa
490.102
Jurs Tasa
397.552
Jurs Tpsa
92.5503
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
85.1078
Shadow Xz
45.6307
Shadow Yz
43.6596
Shadow Nu
2.10259
Tcm Name2
HEI CI CI TONG;JIA LE BI CI TONG
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/2870.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.84195
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
10.369
Es Sum Ss O
16.641
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.2404
Kappa 2 Am
5.93227
Kappa 3 Am
2.23268
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.242
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.134
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.017
Es Sum Dss C
1.316
Es Sum S Ch3
5.035
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.546
Jurs Dpsa 1
47.0519
Jurs Dpsa 3
46.5213
Jurs Fnsa 1
0.45199
Jurs Fnsa 2
-0.8953
Jurs Fnsa 3
-0.07543
Jurs Fpsa 1
0.548
Jurs Fpsa 2
0.32814
Jurs Fpsa 3
0.01949
Jurs Pnsa 1
221.525
Jurs Pnsa 2
-438.788
Jurs Pnsa 3
-36.9652
Jurs Ppsa 1
268.577
Jurs Ppsa 3
9.55603
Jurs Wnsa 1
108.57
Jurs Wnsa 2
-215.051
Jurs Wnsa 3
-18.1168
Jurs Wpsa 1
131.63
Jurs Wpsa 3
4.68343
Num Pi Bonds
0
Tcm Name En
BIackstick CoraIbean*;Caribbean Coralbean*
Admet Psa 2 D
50.958
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.833
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.714
Es Sum Sss Nh
0
Es Sum Ssss C
-0.174
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
1.601
Admet Ext Ppb
-3.92762
Drug Likeness
0.857
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
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
20
Organic Count
24
Rad Of Gyration
2.88965
Shadow Xyfrac
0.62481
Shadow Xzfrac
0.61058
Shadow Yzfrac
0.67393
Strain Energy
41.17
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
331.178
Molecular Sasa
528.119
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5353
Shadow Ylength
10.8663
Shadow Zlength
5.96181
Admet Bbb Level
2
Isomeric Smiles
CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCC4=CC(=C(C=C34)OC)OC
Molecular Savol
456.977
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.58362
Admet Solubility
-3.141
Canonical Smiles
COC1CC23C(=CC1O)CCN2CCC4=CC(=C(C=C34)OC)OC
Herb Alias Names
41431-22-5(2R,3S,13bS)-2,11,12-trimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-3-olC09424AC1L9CGHCHEBI:4839DTXSID50331775Q27106502
Minimized Energy
59.95
Molecular Weight
331.180
Molecular Volume
284.68
Molecular Weight
331.4 g/mol
Molecule Formula
C19H25NO4
Num Macro Chains
0
Molecular Formula
C19H25NO4
Molecular Formula
C19H25NO4
Molecular Formula
C19H25NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
65.3701
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.945
Admet Ext Hepatotoxic
-2.12117
Admet Unknown Alog P98
0
Molecular Surface Area
342.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
51.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.123
Admet Ext Ppb Applicability#Md
12.4928
Fda Maximum Daily Dose (Fdamdd)
0.874
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.4497
Admet Ext Ppb Applicability#Mdpvalue
0.027306
Molecular Fractional Polar Surface Area
0.149
Admet Ext Hepatotoxic Applicability#Md
12.2983
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000046
Quantitative Estimate Of Drug Likeness（Qed）
0.857