Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 5Ingredient: 1Target: 2Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25247
- Core Entity Id
- 31255
- Source Entity Count
- 1
- Preferred Name
- Narciclasine
- Name En
- Pubchem Id
- 118701046
- Smiles Canonical
- O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3
- Molecular Formula
- C14H13NO7
- Molecular Weight
- 307.2580
- Inchikey
- LZAZURSABQIKGB-AEKGRLRDSA-N
- Inchi
- InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/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)O
- Cas Id
- Ob Score
- Mol Logp
- -1.2874
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4030
- Polar Surface Area
- 128.4800
- Molecular Volume
- 217.8000
- Alogp
- -1.0050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lycorcidinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lycorcidinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lycoricidinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lycoricidinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lycoricidinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Narciclasine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Narciclasine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lycorcidinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
lycoricidinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
铁色箭(石蒜)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIE SE JIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Orange Lycoris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
29477-83-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
29477-83-6
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1087400
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1087400
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lycorcidinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lycorcidinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Lycoricidin-A
Role
alias
Source
HERB_v2
Preferred
No
Name
Lycoricidin-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lycoricidinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lycoricidinol
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 266535
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 266535
Role
alias
Source
HERB_v2
Preferred
No
Name
Nacriclasine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nacriclasine
Role
alias
Source
HERB_v2
Preferred
No
Name
Narciclasina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Narciclasina
Role
alias
Source
HERB_v2
Preferred
No
Name
Narciclasine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Narciclasine
Role
alias
Source
HERB_v2
Preferred
No
Name
narciclasine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
LycorcidinolLycoricidinol铁色箭(石蒜)TIE SE JIANOrange Lycoris29477-83-6BRN 1087400Lycoricidin-ANSC 266535NacriclasineNarciclasina
Cross References
Trusted external identifiers retained for this final record.
Hit
C1026
Herb
HBIN034000HBIN034007HBIN036344
Npass
NPC182257NPC85775
Tcmid
1323233564
Tcm Id
15866184832034423271232762327726342637
Pub Chem
11870104672376
Tcmbank
TCMBANKIN023254TCMBANKIN056408TCMBANKIN058651
Etcm Ingredient
Lycoricidinol
Itcmdb Generated
ITX-INGREDIENT-693C6EBDE8B3ITX-INGREDIENT-B3A4F5821843
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93625
Jx
1.87082
Jy
1.98084
Bic
0.80219
Cic
0.52317
Phi
2.88502
Sic
0.88268
Log D
-1.005
Sc 0
22
Sc 1
25
Sc 2
39
Alog P
-1.005
Chi 0
15.5935
Chi 1
10.4861
Chi 2
10.1628
In Ch I
InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1
Mol Wt
307.258
Pmi X
147.034
Energy
53.14
Sc 3 C
11
Sc 3 P
58
Smiles
C1([H])([H])Oc(c([H])c(C(=C([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]2([H])N([H])C3=O)c3c4O[H])c4O1C1OC2=C(O1)C(=C3C(=C2)C4=CC(C(C(C4NC3=O)O)O)O)O
Zagreb
128
Chi 3 C
1.87086
Chi 3 P
9.51675
Chi V 0
11.1848
Chi V 1
6.71463
Chi V 2
5.42644
Kappa 1
15.5232
Kappa 2
5.52268
Kappa 3
2.25921
Mol Log P
-1.2874
Sc 3 Ch
0
Alog P Mr
71.222
Chi 3 Ch
0
Dipole X
8.36992
Dipole Y
-3.02113
Dipole Z
0.57054
Iac Mean
1.67042
In Ch Ikey
LZAZURSABQIKGB-AEKGRLRDSA-N
Is Chiral
0
Tcm Name
铁色箭(石蒜)
Chi V 3 C
0.77642
Chi V 3 P
4.18951
Es Sum D O
12.244
Es Sum T N
0
E Adj Equ
339.377
E Adj Mag
490.261
Hba Count
3
Hbd Count
5
Iac Total
58.4647
Jurs Rasa
0.37975
Jurs Rncg
0.13806
Jurs Rncs
5.85822
Jurs Rpcg
0.19804
Jurs Rpcs
1.72198
Jurs Rpsa
0.62024
Jurs Sasa
436.303
Jurs Tasa
165.687
Jurs Tpsa
270.616
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
77.167
Shadow Xz
41.4433
Shadow Yz
29.9344
Shadow Nu
2.84604
Tcm Name2
TIE SE JIAN
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5039.mol2
Reference
5658
Chi V 3 Ch
0
Dipole Mag
8.91674
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
39.86
Es Sum Ss O
10.348
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8256
Kappa 2 Am
4.59079
Kappa 3 Am
1.80145
Num Hdonors
5
Num Chains
5
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
1.519
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.338
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.349
Es Sum Dss C
-0.191
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.522
Es Sum Sss N
0
Jurs Dpsa 1
-186.565
Jurs Dpsa 3
109.975
Jurs Fnsa 1
0.7138
Jurs Fnsa 2
-2.00584
Jurs Fnsa 3
-0.21321
Jurs Fpsa 1
0.28619
Jurs Fpsa 2
0.35674
Jurs Fpsa 3
0.03885
Jurs Pnsa 1
311.434
Jurs Pnsa 2
-875.152
Jurs Pnsa 3
-93.0215
Jurs Ppsa 1
124.869
Jurs Ppsa 3
16.9532
Jurs Wnsa 1
135.879
Jurs Wnsa 2
-381.831
Jurs Wnsa 3
-40.5855
Jurs Wpsa 1
54.4807
Jurs Wpsa 3
7.39673
Num Pi Bonds
0
Tcm Name En
Orange Lycoris
Admet Psa 2 D
131.233
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
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.07
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.924
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
-1.005
Admet Ext Ppb
-4.47723
Drug Likeness
0.403
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
7
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
3.35048
Shadow Xyfrac
0.63764
Shadow Xzfrac
0.69832
Shadow Yzfrac
0.70397
Strain Energy
28.33
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
307.069
Molecular Sasa
440.219
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9963
Shadow Ylength
9.31183
Shadow Zlength
4.56642
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)O
Molecular Savol
390.785
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.91136
Admet Solubility
-1.111
Canonical Smiles
C1OC2=C(O1)C(=C3C(=C2)C4=CC(C(C(C4NC3=O)O)O)O)O
Herb Alias Names
Narciclasine29477-83-6LycoricidinolLycoricidin-ANarciclasinaNSC 266535BRN 1087400NacriclasineNSC266535
Minimized Energy
24.81
Molecular Weight
307.070
Molecular Volume
217.8
Molecular Weight
307.25 g/mol307.256
Num Macro Chains
0
Molecular Formula
C14H13NO7
Molecular Formula
C14H13NO7
Molecular Formula
C14H13NO7
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
212.645
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.629
Admet Ext Hepatotoxic
0.76206
Admet Unknown Alog P98
0
Molecular Surface Area
262.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
128.48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.483
Admet Ext Ppb Applicability#Md
16.3789
Fda Maximum Daily Dose (Fdamdd)
0.028
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.7383
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.489
Admet Ext Hepatotoxic Applicability#Md
12.8445
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000004
Quantitative Estimate Of Drug Likeness（Qed）
0.432