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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21585
- Core Entity Id
- 27178
- Source Entity Count
- 1
- Preferred Name
- Homochelidonine
- Name En
- Pubchem Id
- 164609
- Smiles Canonical
- CN1CC2=C(C=CC(=C2OC)OC)C3C1C4=CC5=C(C=C4CC3O)OCO5
- Molecular Formula
- C21H23NO5
- Molecular Weight
- 369.4170
- Inchikey
- MADYLZJCRKUBIK-RYGJVYDSSA-N
- Inchi
- InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1
- Isomeric Smiles
- CN1CC2=C(C=CC(=C2OC)OC)[C@@H]3[C@H]1C4=CC5=C(C=C4C[C@@H]3O)OCO5
- Cas Id
- Ob Score
- 36.8380
- Mol Logp
- 2.6198
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8780
- Polar Surface Area
- 60.3900
- Molecular Volume
- 297.0300
- Alogp
- 2.5280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+/-)-Homochelidonine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+/-)-homochelidonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+/-)-homochelidonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Homochelidonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Homochelidonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Homochelidonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
白屈菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI QU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Greater Celandine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-Homochelidonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4bR,5S,11bS)-1,2-dimethoxy-12-methyl-5,6,11b,13-tetrahydro-4bH-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4bR,5S,11bS)-1,2-dimethoxy-12-methyl-5,6,11b,13-tetrahydro-4bH-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
476-33-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
476-33-5
Role
alias
Source
HERB_v2
Preferred
No
Name
A-ALLOCRYPTOPINE
Role
alias
Source
HERB_v2
Preferred
No
Name
A-ALLOCRYPTOPINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-505-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-505-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Homochelidonine
Role
alias
Source
HERB_v2
Preferred
No
Name
NORCHELIDONINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
NORCHELIDONINE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-ZP901RX893
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ZP901RX893
Role
alias
Source
HERB_v2
Preferred
No
Name
ZP901RX893
Role
alias
Source
HERB_v2
Preferred
No
Name
ZP901RX893
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Homochelidonine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Homochelidonine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+/-)-Homochelidonine白屈菜BAI QU CAIGreater Celandine(4bR,5S,11bS)-1,2-dimethoxy-12-methyl-5,6,11b,13-tetrahydro-4bH-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol476-33-5A-ALLOCRYPTOPINEEINECS 207-505-7NORCHELIDONINEUNII-ZP901RX893ZP901RX893alpha-Homochelidonine
Cross References
Trusted external identifiers retained for this final record.
Cas
476-33-5
Herb
HBIN029482HBIN029483
Npass
NPC159377NPC276911
Tcmid
9599
Tcmsp
MOL001466
Sym Map
SMIT03877SMIT15772
Pub Chem
164609
Tcmbank
TCMBANKIN050748TCMBANKIN061309
Etcm Ingredient
Homochelidonine
Itcmdb Generated
ITX-INGREDIENT-3D9CCE888BAFITX-INGREDIENT-B7BAC88E8069ITX-INGREDIENT-F95BB5C2D94C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64377
Jx
1.6116
Jy
1.68998
Bic
0.69945
Cic
1.11111
Phi
4.08711
Sic
0.76632
Log D
1.869
Sc 0
27
Sc 1
31
Sc 2
47
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.528
Chi 0
18.7064
Chi 1
13.1177
Chi 2
12.0726
In Ch I
InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1
Mol Wt
369.4170000000001
Pmi X
152.51
Energy
60.29
Sc 3 C
12
Sc 3 P
71
Smiles
CN1CC2=C(C=CC(=C2OC)OC)C3C1C4=CC5=C(C=C4CC3O)OCO5c1([H])c([H])c([C@@]([H])([C@]([H])(O[H])C([H])([H])c(c([H])c(OC([H])([H])O2)c2c3[H])c34)[C@@]4([H])N(C([H])([H])[H])C5([H])[H])c5c(OC([H])([H])[H])c1OC([H])([H])[H]
Zagreb
156
Chi 3 C
1.90462
Chi 3 P
11.2402
Chi V 0
15.6902
Chi V 1
9.16493
Chi V 2
7.43034
Kappa 1
18.9927
Kappa 2
7.35626
Kappa 3
2.97083
Mol Log P
2.619800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
100.167
Chi 3 Ch
0
Dipole X
2.02152
Dipole Y
-4.20665
Dipole Z
0.6076
Iac Mean
1.48605
In Ch Ikey
MADYLZJCRKUBIK-RYGJVYDSSA-N
Is Chiral
0
Ob Score
36.83836.838335636.838336
Suppress
0
Tcm Name
白屈菜
Admet Bbb
-0.32
Chi V 3 C
1.04366
Chi V 3 P
6.06295
Es Sum D O
0
Es Sum T N
0
E Adj Equ
444.011
E Adj Mag
616.131
Hba Count
4
Hbd Count
1
Iac Total
74.3026
Jurs Rasa
0.78313
Jurs Rncg
0.17406
Jurs Rncs
6.04276
Jurs Rpcg
0.18732
Jurs Rpcs
9.18469
Jurs Rpsa
0.21686
Jurs Sasa
528.308
Jurs Tasa
413.734
Jurs Tpsa
114.574
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
101.241
Shadow Xz
51.8873
Shadow Yz
29.4646
Shadow Nu
4.06402
Tcm Name2
BAI QU CAI
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/3890.mol2
Reference
6, 1521
Chi V 3 Ch
0
Dipole Mag
4.70655
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
11.083
Es Sum Ss O
22.258
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3087
Kappa 2 Am
6.3755
Kappa 3 Am
2.49062
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.114
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.582
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
5.4
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.276
Jurs Dpsa 1
-32.6963
Jurs Dpsa 3
60.6967
Jurs Fnsa 1
0.53094
Jurs Fnsa 2
-1.19573
Jurs Fnsa 3
-0.08133
Jurs Fpsa 1
0.46905
Jurs Fpsa 2
0.39709
Jurs Fpsa 3
0.03356
Jurs Pnsa 1
280.502
Jurs Pnsa 2
-631.714
Jurs Pnsa 3
-42.9626
Jurs Ppsa 1
247.806
Jurs Ppsa 3
17.7341
Jurs Wnsa 1
148.192
Jurs Wnsa 2
-333.739
Jurs Wnsa 3
-22.6975
Jurs Wpsa 1
130.918
Jurs Wpsa 3
9.36905
Num Pi Bonds
0
Tcm Name En
Greater Celandine
Admet Psa 2 D
59.888
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.566
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.447
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.528
Admet Ext Ppb
0.774499
Drug Likeness
0.878
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
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
6
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
25
Organic Count
27
Rad Of Gyration
4.19699
Shadow Xyfrac
0.63913
Shadow Xzfrac
0.7568
Shadow Yzfrac
0.75595
Strain Energy
37.55
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
369.158
Molecular Sasa
559.674
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6924
Shadow Ylength
9.48953
Shadow Zlength
4.10734
Admet Bbb Level
2
Isomeric Smiles
CN1CC2=C(C=CC(=C2OC)OC)[C@@H]3[C@H]1C4=CC5=C(C=C4C[C@@H]3O)OCO5
Molecular Savol
489.128
Molecule Weight
369.45
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.52414
Admet Solubility
-4.308
Canonical Smiles
CN1CC2=C(C=CC(=C2OC)OC)C3C1C4=CC5=C(C=C4CC3O)OCO5
Herb Alias Names
476-33-5A-ALLOCRYPTOPINEalpha-HomochelidonineEINECS 207-505-7UNII-ZP901RX893NORCHELIDONINEZP901RX893(+/-)-Homochelidonine(4bR,5S,11bS)-1,2-dimethoxy-12-methyl-5,6,11b,13-tetrahydro-4bH-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol
Minimized Energy
22.74
Molecular Weight
369.160
Molecular Volume
297.03
Molecular Weight
369.4 g/mol369.411
Molecule Formula
C21H23NO5
Num Macro Chains
0
Molecular Formula
C21H23NO5
Molecular Formula
C21H23NO5
Molecular Formula
C21H23NO5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
71.4008
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.238
Admet Ext Hepatotoxic
0.588504
Admet Unknown Alog P98
0
Molecular Surface Area
361.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
60.39
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.127
Admet Ext Ppb Applicability#Md
11.0145
Fda Maximum Daily Dose (Fdamdd)
0.908
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3162
Admet Ext Ppb Applicability#Mdpvalue
0.479181
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
9.47411
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.241355
Quantitative Estimate Of Drug Likeness（Qed）
0.878