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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21328
- Core Entity Id
- 26894
- Source Entity Count
- 1
- Preferred Name
- Hernandine b
- Name En
- Pubchem Id
- 6325340
- Smiles Canonical
- CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)O)OC4(C(C(C3)O)OC)O
- Molecular Formula
- C19H25NO6
- Molecular Weight
- 363.4100
- Inchikey
- UHRGPVJRLXHZFG-LHBSRWJASA-N
- Inchi
- InChI=1S/C19H25NO6/c1-20-7-6-17-8-11(21)16(25-3)19(23)18(17,20)9-13(26-19)10-4-5-12(24-2)15(22)14(10)17/h4-5,11,13,16,21-23H,6-9H2,1-3H3/t11?,13-,16-,17?,18?,19-/m0/s1
- Isomeric Smiles
- CN1CCC23C14C[C@@H](C5=C2C(=C(C=C5)OC)O)O[C@]4([C@H](C(C3)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 0.6561
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7110
- Polar Surface Area
- 91.6200
- Molecular Volume
- 292.2300
- Alogp
- 0.1790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hernandine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hernandine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hernandine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hernandine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
汝南
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hernandialeaf Stephania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
hernandine b
Role
alias
Source
TCMBank
Preferred
No
Name
Hernandine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hernandine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hernandoline B
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
汝南RU LANHernandialeaf StephaniaHernandine AHernandoline B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029174HBIN029173
Npass
NPC131500NPC186103
Tcmid
9445310919444
Pub Chem
632534021593987
Tcmbank
TCMBANKIN011880TCMBANKIN061369TCMBANKIN003231TCMBANKIN009559
Etcm Ingredient
Hernandine BHernandine A
Itcmdb Generated
ITX-INGREDIENT-A399CB19D610ITX-INGREDIENT-EEA31C122167ITX-INGREDIENT-27B60BDCD956ITX-INGREDIENT-92C862D5870AITX-INGREDIENT-8EDC8616D65D
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.20986
Jx
1.78878
Jy
1.88275
Bic
0.83456
Cic
0.49057
Phi
3.3158
Sic
0.89563
Log D
-0.73
Sc 0
26
Sc 1
30
Sc 2
51
Alog P
0.179
Chi 0
18.4828
Chi 1
12.3592
Chi 2
12.1436
In Ch I
InChI=1S/C19H25NO6/c1-20-7-6-17-8-11(21)16(25-3)19(23)18(17,20)9-13(26-19)10-4-5-12(24-2)15(22)14(10)17/h4-5,11,13,16,21-23H,6-9H2,1-3H3/t11?,13-,16-,17?,18?,19-/m0/s1
Mol Wt
363.4100000000001
Pmi X
191.991
Energy
89.99
Sc 3 C
20
Sc 3 P
86
Smiles
CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)O)OC4(C(C(C3)O)OC)O
Zagreb
162
Chi 3 C
2.78121
Chi 3 P
12.0841
Chi V 0
15.2288
Chi V 1
9.08713
Chi V 2
8.12942
Kappa 1
18.0556
Kappa 2
5.53633
Kappa 3
1.79123
Mol Log P
0.6560999999999995
Sc 3 Ch
0
Alog P Mr
92.456
Chi 3 Ch
0
Dipole X
0.53266
Dipole Y
3.01345
Dipole Z
0.30846
Iac Mean
1.50935
In Ch Ikey
UHRGPVJRLXHZFG-LHBSRWJASA-N
Is Chiral
0
Tcm Name
汝南
Admet Bbb
-1.564
Chi V 3 C
1.62656
Chi V 3 P
7.47777
Es Sum D O
0
Es Sum T N
0
E Adj Equ
458.9
E Adj Mag
680.587
Hba Count
3
Hbd Count
2
Iac Total
76.9769
Jurs Rasa
0.70848
Jurs Rncg
0.14939
Jurs Rncs
6.81919
Jurs Rpcg
0.22959
Jurs Rpcs
0
Jurs Rpsa
0.29151
Jurs Sasa
489.196
Jurs Tasa
346.59
Jurs Tpsa
142.606
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
73.4514
Shadow Xz
63.6091
Shadow Yz
45.8425
Shadow Nu
1.75023
Tcm Name2
RU LAN
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2007_3d_all/09446.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.07567
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
33.682
Es Sum Ss O
17.096
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.0666
Kappa 2 Am
5.05142
Kappa 3 Am
1.60029
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.643
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.109
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
4.991
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.131
Jurs Dpsa 1
-135.602
Jurs Dpsa 3
64.7446
Jurs Fnsa 1
0.63859
Jurs Fnsa 2
-1.66751
Jurs Fnsa 3
-0.11366
Jurs Fpsa 1
0.3614
Jurs Fpsa 2
0.33861
Jurs Fpsa 3
0.01868
Jurs Pnsa 1
312.399
Jurs Pnsa 2
-815.736
Jurs Pnsa 3
-55.6016
Jurs Ppsa 1
176.797
Jurs Ppsa 3
9.14305
Jurs Wnsa 1
152.824
Jurs Wnsa 2
-399.055
Jurs Wnsa 3
-27.2001
Jurs Wpsa 1
86.4885
Jurs Wpsa 3
4.47274
Num Pi Bonds
0
Tcm Name En
Hernandialeaf Stephania
Admet Psa 2 D
92.589
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.438
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.123
Es Sum Sss Nh
0
Es Sum Ssss C
-3.055
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
0.179
Admet Ext Ppb
-6.14222
Drug Likeness
0.711
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
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
7
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
22
Organic Count
26
Rad Of Gyration
2.393
Shadow Xyfrac
0.65642
Shadow Xzfrac
0.55306
Shadow Yzfrac
0.69761
Strain Energy
27.4
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
363.168
Molecular Sasa
504.893
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9944
Shadow Ylength
7.99572
Shadow Zlength
8.21848
Admet Bbb Level
3
Isomeric Smiles
CN1CCC23C14C[C@@H](C5=C2C(=C(C=C5)OC)O)O[C@]4([C@H](C(C3)O)OC)O
Molecular Savol
436.942
Num Atom Classes
26
Num Bridge Bonds
13
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.30565
Admet Solubility
-2.183
Canonical Smiles
CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)O)OC4(C(C(C3)O)OC)O
Minimized Energy
62.59
Molecular Weight
363.170
Molecular Volume
292.23
Molecular Weight
363.405
Num Macro Chains
0
Molecular Formula
C19H25NO6
Molecular Formula
C19H25NO6
Molecular Formula
C19H25NO6
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
136.373
Num Bridge Head Atoms
4
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.187
Admet Ext Hepatotoxic
-7.5469
Admet Unknown Alog P98
0
Molecular Surface Area
352.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
91.62
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.27
Admet Ext Ppb Applicability#Md
10.8925
Fda Maximum Daily Dose (Fdamdd)
0.897
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.636
Admet Ext Ppb Applicability#Mdpvalue
0.542953
Molecular Fractional Polar Surface Area
0.259
Admet Ext Hepatotoxic Applicability#Md
10.0549
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.079862
Quantitative Estimate Of Drug Likeness（Qed）
0.711