ITCMDBv1
IngredientID 10333

Alpha-erythroidine

C16H19NO3

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10333
Core Entity Id
14645
Source Entity Count
1
Preferred Name
Alpha-erythroidine
Name En
Pubchem Id
441076
Smiles Canonical
CO[C@H]1C=CC2=CCN3CC[C@@H]4COC(=O)C=C4[C@]23C1
Molecular Formula
C16H19NO3
Molecular Weight
273.3320
Inchikey
IXPDLJKEPLTCOU-FFSVYQOJSA-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/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3/t11-,13+,16+/m1/s1
Isomeric Smiles
CO[C@@H]1C[C@@]23C(=CCN2CC[C@H]4C3=CC(=O)OC4)C=C1
Cas Id
Ob Score
Mol Logp
1.4452
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.6780
Polar Surface Area
38.7700
Molecular Volume
223.2900
Alogp
0.9640

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Alpha-Erythroidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alpha-erythroidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-erythroidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Erythroidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
美洲刺桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI ZHOU CI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American CoraIbean*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3beta,12beta)-1,2,6,7-Tetradehydro-12,17-dihydro-3-methoxy-16(15H)-oxaerythrinan-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,12beta)-1,2,6,7-Tetradehydro-12,17-dihydro-3-methoxy-16(15H)-oxaerythrinan-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
0M56M9D8T6
Role
alias
Source
itcmdb_public
Preferred
No
Name
0M56M9D8T6
Role
alias
Source
HERB_v2
Preferred
No
Name
1H,12H-Benzo(I)pyrano(3,4-g)indolizin-12-one, 2,6,8,9,9a,10-hexahydro-2-methoxy-, (2R,9aS,13bS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H,12H-Benzo(I)pyrano(3,4-g)indolizin-12-one, 2,6,8,9,9a,10-hexahydro-2-methoxy-, (2R,9aS,13bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
466-80-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
466-80-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9AI2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9AI2
Role
alias
Source
HERB_v2
Preferred
No
Name
C06531
Role
alias
Source
HERB_v2
Preferred
No
Name
C06531
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN4883322
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN4883322
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0M56M9D8T6
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0M56M9D8T6
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Erythroidine [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Erythroidine [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-erythroidine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

美洲刺桐MEI ZHOU CI TONGAmerican CoraIbean*(3beta,12beta)-1,2,6,7-Tetradehydro-12,17-dihydro-3-methoxy-16(15H)-oxaerythrinan-15-one0M56M9D8T61H,12H-Benzo(I)pyrano(3,4-g)indolizin-12-one, 2,6,8,9,9a,10-hexahydro-2-methoxy-, (2R,9aS,13bS)-466-80-8AC1L9AI2C06531SureCN4883322UNII-0M56M9D8T6alpha-Erythroidine [MI]α-erythroidine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015507
Npass
NPC65607
Tcmid
257667339
Tcm Id
175496927
Pub Chem
441076
Tcmbank
TCMBANKIN041407
Etcm Ingredient
Alpha-Erythroidine
Itcmdb Generated
ITX-INGREDIENT-B4D55FF16A70

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.88418
Jx
1.78471
Jy
1.85839
Bic
0.81688
Cic
0.43774
Phi
2.7402
Sic
0.89871
Log D
0.81
Sc 0
20
Sc 1
23
Sc 2
35
Alog P
0.964
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/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3/t11-,13+,16+/m1/s1
Mol Wt
273.3319999999999
Pmi X
172.515
Energy
53.84
Sc 3 C
10
Sc 3 P
53
Smiles
O1C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])N2[C@]34C(C([H])=C([H])[C@@](OC([H])([H])[H])([H])C3([H])[H])=C([H])C2([H])[H])C4=C([H])C1=O
Zagreb
116
Chi 3 C
1.51577
Chi 3 P
8.35856
Chi V 0
11.6716
Chi V 1
7.29352
Chi V 2
6.01847
Kappa 1
13.6484
Kappa 2
5.0253
Kappa 3
1.96084
Mol Log P
1.4452
Sc 3 Ch
0
Alog P Mr
78.202
Chi 3 Ch
0
Dipole X
3.28577
Dipole Y
-1.12315
Dipole Z
1.79415
Iac Mean
1.45295
In Ch Ikey
IXPDLJKEPLTCOU-FFSVYQOJSA-N
Is Chiral
0
Tcm Name
美洲刺桐
Admet Bbb
-0.466
Chi V 3 C
0.86954
Chi V 3 P
5.20375
Es Sum D O
11.742
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
0.7387
Jurs Rncg
0.25023
Jurs Rncs
5.5233
Jurs Rpcg
0.49518
Jurs Rpcs
4.30563
Jurs Rpsa
0.26129
Jurs Sasa
423.411
Jurs Tasa
312.776
Jurs Tpsa
110.634
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
65.0933
Shadow Xz
39.0033
Shadow Yz
41.2283
Shadow Nu
1.58333
Tcm Name2
MEI ZHOU CI TONG
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2877.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.90854
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
10.788
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
8.35
Es Sum Dss C
2.383
Es Sum S Ch3
1.753
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.498
Jurs Dpsa 1
-3.15511
Jurs Dpsa 3
44.2126
Jurs Fnsa 1
0.50372
Jurs Fnsa 2
-0.75942
Jurs Fnsa 3
-0.08558
Jurs Fpsa 1
0.49627
Jurs Fpsa 2
0.28599
Jurs Fpsa 3
0.01884
Jurs Pnsa 1
213.283
Jurs Pnsa 2
-321.544
Jurs Pnsa 3
-36.2345
Jurs Ppsa 1
210.128
Jurs Ppsa 3
7.97817
Jurs Wnsa 1
90.3063
Jurs Wnsa 2
-136.145
Jurs Wnsa 3
-15.3421
Jurs Wpsa 1
88.9704
Jurs Wpsa 3
3.37804
Num Pi Bonds
0
Tcm Name En
American CoraIbean*
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
4.54
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.485
Es Sum Sss Nh
0
Es Sum Ssss C
-0.128
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
0.964
Admet Ext Ppb
-0.375655
Drug Likeness
0.678
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
4
Es Count Dss C
3
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
2.25222
Shadow Xyfrac
0.67346
Shadow Xzfrac
0.63249
Shadow Yzfrac
0.67538
Strain Energy
20.38
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
273.136
Molecular Sasa
448.829
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.88114
Shadow Ylength
9.78163
Shadow Zlength
6.2407
Admet Bbb Level
2
Isomeric Smiles
CO[C@@H]1C[C@@]23C(=CCN2CC[C@H]4C3=CC(=O)OC4)C=C1
Molecular Savol
391.587
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.97378
Admet Solubility
-2.925
Canonical Smiles
COC1CC23C(=CCN2CCC4C3=CC(=O)OC4)C=C1
Herb Alias Names
466-80-8alpha-Erythroidine [MI]UNII-0M56M9D8T60M56M9D8T6C065311H,12H-Benzo(I)pyrano(3,4-g)indolizin-12-one, 2,6,8,9,9a,10-hexahydro-2-methoxy-, (2R,9aS,13bS)-(3beta,12beta)-1,2,6,7-Tetradehydro-12,17-dihydro-3-methoxy-16(15H)-oxaerythrinan-15-oneAC1L9AI2SureCN4883322
Minimized Energy
33.46
Molecular Weight
273.140
Molecular Volume
223.29
Molecular Weight
273.327
Num Macro Chains
0
Molecular Formula
C16H19NO3
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
-1.882
Admet Ext Hepatotoxic
-4.42191
Admet Unknown Alog P98
0
Molecular Surface Area
266.24
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
1
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
13.8462
Fda Maximum Daily Dose (Fdamdd)
0.908
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.0561
Admet Ext Ppb Applicability#Mdpvalue
0.000207
Molecular Fractional Polar Surface Area
0.145
Admet Ext Hepatotoxic Applicability#Md
14.047
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.537