Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19099
- Core Entity Id
- 24408
- Source Entity Count
- 1
- Preferred Name
- Farfugin b
- Name En
- Pubchem Id
- 5317317
- Smiles Canonical
- C/C=C/CCc1cc2occ(C)c2cc1C
- Molecular Formula
- C15H18O
- Molecular Weight
- 214.3080
- Inchikey
- YSEAISJCEBJBPG-SNAWJCMRSA-N
- Inchi
- InChI=1S/C15H18O/c1-4-5-6-7-13-9-15-14(8-11(13)2)12(3)10-16-15/h4-5,8-10H,6-7H2,1-3H3/b5-4+
- Isomeric Smiles
- C/C=C/CCC1=CC2=C(C=C1C)C(=CO2)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5583
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6830
- Polar Surface Area
- 13.1400
- Molecular Volume
- 188.9900
- Alogp
- 4.9720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Farfugin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Farfugin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Farfugin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Farfugin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
莲蓬草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN PENG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Farfugium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
莲蓬草LIAN PENG CAOJapanese Farfugium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026366
Npass
NPC55278
Tcmid
7717
Pub Chem
5317317
Tcmbank
TCMBANKIN049109
Etcm Ingredient
Farfugin B
Itcmdb Generated
ITX-INGREDIENT-7AA0CC49282C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75
Jx
2.31458
Jy
2.35926
Bic
0.82899
Cic
0.25
Phi
3.1371
Sic
0.9375
Log D
4.972
Sc 0
16
Sc 1
17
Sc 2
23
Alog P
4.972
Chi 0
11.5436
Chi 1
7.71954
Chi 2
6.68311
In Ch I
InChI=1S/C15H18O/c1-4-5-6-7-13-9-15-14(8-11(13)2)12(3)10-16-15/h4-5,8-10H,6-7H2,1-3H3/b5-4+
Mol Wt
214.308
Pmi X
59.8479
Energy
37.45
Sc 3 C
5
Sc 3 P
30
Smiles
c1(C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])[H])c([H])c(oc([H])c2C([H])([H])[H])c2c([H])c1C([H])([H])[H]
Zagreb
80
Chi 3 C
0.94082
Chi 3 P
5.56185
Chi V 0
10.2092
Chi V 1
5.80568
Chi V 2
4.30127
Kappa 1
12.4567
Kappa 2
5.55765
Kappa 3
2.83111
Mol Log P
4.558340000000004
Sc 3 Ch
0
Alog P Mr
69.543
Chi 3 Ch
0
Dipole X
-0.53278
Dipole Y
-3.04597
Dipole Z
-0.00045
Iac Mean
1.15622
In Ch Ikey
YSEAISJCEBJBPG-SNAWJCMRSA-N
Is Chiral
0
Tcm Name
莲蓬草
Admet Bbb
1.184
Chi V 3 C
0.52183
Chi V 3 P
3.04169
Es Sum D O
0
Es Sum T N
0
E Adj Equ
182.74
E Adj Mag
254.084
Hba Count
1
Hbd Count
0
Iac Total
39.3117
Jurs Rasa
0.93877
Jurs Rncg
0.36933
Jurs Rncs
9.57663
Jurs Rpcg
0.59761
Jurs Rpcs
4.04148
Jurs Rpsa
0.06122
Jurs Sasa
423.481
Jurs Tasa
397.552
Jurs Tpsa
25.9294
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
68.1391
Shadow Xz
42.0624
Shadow Yz
22.7431
Shadow Nu
4.3515
Tcm Name2
LIAN PENG CAO
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3040.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.09221
Es Sum Aa N
0
Es Sum Aa O
5.532
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9995
Kappa 2 Am
4.56327
Kappa 3 Am
2.21221
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.25
Es Sum Aa Nh
0
Es Sum Aaa C
2.255
Es Sum Aas C
3.972
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.307
Es Sum Dss C
0
Es Sum S Ch3
6.326
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-322.041
Jurs Dpsa 3
26.9117
Jurs Fnsa 1
0.88022
Jurs Fnsa 2
-0.75586
Jurs Fnsa 3
-0.05746
Jurs Fpsa 1
0.11977
Jurs Fpsa 2
0.01785
Jurs Fpsa 3
0.00609
Jurs Pnsa 1
372.761
Jurs Pnsa 2
-320.092
Jurs Pnsa 3
-24.3302
Jurs Ppsa 1
50.7205
Jurs Ppsa 3
2.58151
Jurs Wnsa 1
157.857
Jurs Wnsa 2
-135.553
Jurs Wnsa 3
-10.3034
Jurs Wpsa 1
21.4792
Jurs Wpsa 3
1.09322
Num Pi Bonds
0
Tcm Name En
Japanese Farfugium
Admet Psa 2 D
12.554
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.188
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
4.972
Admet Ext Ppb
2.35967
Drug Likeness
0.683
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
2.79982
Shadow Xyfrac
0.54825
Shadow Xzfrac
0.83555
Shadow Yzfrac
0.79629
Strain Energy
17.74
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
214.136
Molecular Sasa
432.786
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8006
Shadow Ylength
8.3972
Shadow Zlength
3.40125
Admet Bbb Level
0
Isomeric Smiles
C/C=C/CCC1=CC2=C(C=C1C)C(=CO2)C
Molecular Savol
378.218
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.32904
Admet Solubility
-5.815
Canonical Smiles
CC=CCCC1=CC2=C(C=C1C)C(=CO2)C
Minimized Energy
19.71
Molecular Weight
214.140
Molecular Volume
188.99
Molecular Weight
214.303
Num Macro Chains
0
Molecular Formula
C15H18O
Molecular Formula
C15H18O
Molecular Formula
C15H18O
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
33.3901
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.94
Admet Ext Hepatotoxic
-1.66877
Admet Unknown Alog P98
0
Molecular Surface Area
250.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
13.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.077
Admet Ext Ppb Applicability#Md
13.6442
Fda Maximum Daily Dose (Fdamdd)
0.863
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.448
Admet Ext Ppb Applicability#Mdpvalue
0.000489
Molecular Fractional Polar Surface Area
0.052
Admet Ext Hepatotoxic Applicability#Md
15.3578
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.683