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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25252
- Core Entity Id
- 31260
- Source Entity Count
- 1
- Preferred Name
- Lycoricidine
- Name En
- Pubchem Id
- 73065
- Smiles Canonical
- C1OC2=C(O1)C=C3C(=C2)C4=CC(C(C(C4NC3=O)O)O)O
- Molecular Formula
- C14H13NO6
- Molecular Weight
- 291.2590
- Inchikey
- YYDLFVZOIDOGSO-KKBFJBPOSA-N
- Inchi
- InChI=1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/t8-,11+,12+,13-/m0/s1
- Isomeric Smiles
- C1OC2=C(O1)C=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.9930
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4890
- Polar Surface Area
- 108.2500
- Molecular Volume
- 210.9400
- Alogp
- -0.7630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lycoricidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lycoricidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lycoricidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lycoricidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,4aR)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,4aR)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
19622-83-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
19622-83-4
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Deoxy-narciclasine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Deoxy-narciclasine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6600
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6600
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL487798
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL487798
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 349155
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 349155
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13271851
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13271851
Role
alias
Source
itcmdb_public
Preferred
No
Name
YYDLFVZOIDOGSO-KKBFJBPOSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
YYDLFVZOIDOGSO-KKBFJBPOSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
石蒜;铁色箭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI SUAN;TIE SE JIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shorttube Lycoris;Orange Lycoris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4S,4aR)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one19622-83-47-Deoxy-narciclasineCHEBI:6600CHEMBL487798NSC 349155SCHEMBL13271851YYDLFVZOIDOGSO-KKBFJBPOSA-石蒜;铁色箭SHI SUAN;TIE SE JIANShorttube Lycoris;Orange Lycoris
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034006
Npass
NPC69360
Tcmid
13231
Tcm Id
2034323274232752635
Pub Chem
73065
Tcmbank
TCMBANKIN020919TCMBANKIN053458
Etcm Ingredient
Lycoricidine
Itcmdb Generated
ITX-INGREDIENT-E9C5A6D77665ITX-INGREDIENT-340862F17E9A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.55851
Jx
1.82857
Jy
1.92768
Bic
0.7325
Cic
0.83379
Phi
2.68525
Sic
0.81016
Log D
-0.763
Sc 0
21
Sc 1
24
Sc 2
37
Alog P
-0.763
Chi 0
14.7233
Chi 1
10.0586
Chi 2
9.72209
In Ch I
InChI=1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/t8-,11+,12+,13-/m0/s1
Mol Wt
291.259
Pmi X
130.385
Energy
52.36
Sc 3 C
10
Sc 3 P
54
Smiles
C1OC2=C(O1)C=C3C(=C2)C4=CC(C(C(C4NC3=O)O)O)O
Zagreb
122
Chi 3 C
1.73396
Chi 3 P
9.03721
Chi V 0
10.8149
Chi V 1
6.56837
Chi V 2
5.29597
Kappa 1
14.5833
Kappa 2
5.27392
Kappa 3
2.22222
Mol Log P
-0.9929999999999999
Sc 3 Ch
0
Alog P Mr
69.528
Chi 3 Ch
0
Dipole X
7.90438
Dipole Y
-4.29708
Dipole Z
0.46296
Iac Mean
1.64868
In Ch Ikey
YYDLFVZOIDOGSO-KKBFJBPOSA-N
Is Chiral
0
Tcm Name
石蒜;铁色箭
Chi V 3 C
0.73808
Chi V 3 P
4.08168
Es Sum D O
12.184
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
3
Hbd Count
4
Iac Total
56.0553
Jurs Rasa
0.42669
Jurs Rncg
0.15679
Jurs Rncs
6.6865
Jurs Rpcg
0.22967
Jurs Rpcs
1.99701
Jurs Rpsa
0.5733
Jurs Sasa
427.928
Jurs Tasa
182.594
Jurs Tpsa
245.334
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
74.0032
Shadow Xz
41.7537
Shadow Yz
30.6744
Shadow Nu
2.83028
Tcm Name2
SHI SUAN;TIE SE JIAN
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/5038.mol2
Reference
5, 658
Chi V 3 Ch
0
Dipole Mag
9.00879
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
29.609
Es Sum Ss O
10.546
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9322
Kappa 2 Am
4.36045
Kappa 3 Am
1.76028
Num Hdonors
4
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
1
Es Count T N
0
Es Sum Aa Ch
3.236
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.952
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.446
Es Sum Dss C
0.195
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.641
Es Sum Sss N
0
Jurs Dpsa 1
-193.164
Jurs Dpsa 3
99.4592
Jurs Fnsa 1
0.72569
Jurs Fnsa 2
-1.79568
Jurs Fnsa 3
-0.19573
Jurs Fpsa 1
0.2743
Jurs Fpsa 2
0.29165
Jurs Fpsa 3
0.03669
Jurs Pnsa 1
310.546
Jurs Pnsa 2
-768.419
Jurs Pnsa 3
-83.7571
Jurs Ppsa 1
117.382
Jurs Ppsa 3
15.7021
Jurs Wnsa 1
132.891
Jurs Wnsa 2
-328.828
Jurs Wnsa 3
-35.842
Jurs Wpsa 1
50.2309
Jurs Wpsa 3
6.71936
Num Pi Bonds
0
Tcm Name En
Shorttube Lycoris;Orange Lycoris
Admet Psa 2 D
110.417
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.089
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.57
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
-0.763
Admet Ext Ppb
-3.58516
Drug Likeness
0.489
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
2
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 Hacceptors
6
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
3.35458
Shadow Xyfrac
0.59564
Shadow Xzfrac
0.6957
Shadow Yzfrac
0.69878
Strain Energy
27.56
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
291.074
Molecular Sasa
430.583
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0332
Shadow Ylength
9.53265
Shadow Zlength
4.60488
Admet Bbb Level
4
Isomeric Smiles
C1OC2=C(O1)C=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O
Molecular Savol
381.653
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.66115
Admet Solubility
-1.088
Canonical Smiles
C1OC2=C(O1)C=C3C(=C2)C4=CC(C(C(C4NC3=O)O)O)O
Herb Alias Names
19622-83-4(2S,3R,4S,4aR)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-oneNSC 349155CHEBI:6600NSC3491557-Deoxy-narciclasineCHEMBL487798SCHEMBL13271851YYDLFVZOIDOGSO-KKBFJBPOSA-
Minimized Energy
24.8
Molecular Weight
291.070
Molecular Volume
210.94
Molecular Weight
291.26 g/mol
Num Macro Chains
0
Molecular Formula
C14H13NO6
Molecular Formula
C14H13NO6
Molecular Formula
C14H13NO6
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
177.144
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.152
Admet Ext Hepatotoxic
-0.261654
Admet Unknown Alog P98
0
Molecular Surface Area
251.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
108.25
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.411
Admet Ext Ppb Applicability#Md
16.2175
Fda Maximum Daily Dose (Fdamdd)
0.884
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.0734
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.43
Admet Ext Hepatotoxic Applicability#Md
12.8405
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000004
Quantitative Estimate Of Drug Likeness（Qed）
0.489