Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12718
- Core Entity Id
- 17307
- Source Entity Count
- 1
- Preferred Name
- Bilobol
- Name En
- Pubchem Id
- 5281852
- Smiles Canonical
- CCCCCCC=CCCCCCCCC1=CC(=CC(=C1)O)O
- Molecular Formula
- C21H34O2
- Molecular Weight
- 318.5010
- Inchikey
- TUGAUFMQYWZJAB-FPLPWBNLSA-N
- Inchi
- InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-
- Isomeric Smiles
- CCCCCC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O
- Cas Id
- 22910-86-7
- Ob Score
- 3.3470
- Mol Logp
- 6.5075
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3210
- Polar Surface Area
- 40.4600
- Molecular Volume
- 292.9200
- Alogp
- 7.7740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bilobol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bilobol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bilobol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bilobol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bilobol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22910-86-7
Role
alias
Source
TCMBank
Preferred
No
Name
22910-86-7
Role
alias
Source
HERB_v2
Preferred
No
Name
22910-86-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(8-Pentadecenyl)-1,3-benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(8-Pentadecenyl)resorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(8Z-Pentadecenyl)resorcinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(8Z-Pentadecenyl)resorcinol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(8E)-pentadec-8-en-1-yl]benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(8Z)-pentadec-8-enyl]resorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(8Z)-pentadec-8-enyl]resorcinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(8Z)-pentadec-8-enyl]resorcinol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(Z)-pentadec-8-enyl]benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(Z)-pentadec-8-enyl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(Z)-pentadec-8-enyl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(Z)-pentadec-8-enyl]resorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(Z)-pentadec-8-enylo]resorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
5-pentadecenylresorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OCDF5
Role
alias
Source
TCMBank
Preferred
No
Name
C10770
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3104
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3104
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3104
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL221899
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL461628
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461628
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cardol monoene
Role
alias
Source
HERB_v2
Preferred
No
Name
Cardol monoene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cardolmonoene
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL9472976
Role
alias
Source
TCMBank
Preferred
No
Name
Trifurcatol A2
Role
alias
Source
HERB_v2
Preferred
No
Name
Trifurcatol A2
Role
alias
Source
TCMBank
Preferred
No
Name
Trifurcatol A2
Role
alias
Source
itcmdb_public
Preferred
No
Name
bilobol
Role
alias
Source
TCMBank
Preferred
No
Name
白果;都咸子;萧如香;肖乳香;有色紫金牛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI GUO;XU XIAN ZI;DU XIAN ZI;XIAO RU XIANG;YOU SE ZI JIN NIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginkgo Nut;Common Cashew Fruit;Brazilian Peppertree;Colorate Ardisia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
22910-86-75-(8-Pentadecenyl)-1,3-benzenediol5-(8-Pentadecenyl)resorcinol5-(8Z-Pentadecenyl)resorcinol5-[(8E)-pentadec-8-en-1-yl]benzene-1,3-diol5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol5-[(8Z)-pentadec-8-enyl]resorcinol5-[(E)-pentadec-8-enyl]benzene-1,3-diol5-[(Z)-pentadec-8-enyl]benzene-1,3-diol5-[(Z)-pentadec-8-enyl]resorcinol5-[(Z)-pentadec-8-enylo]resorcinol5-pentadecenylresorcinolAC1OCDF5C10770CHEBI:3104CHEMBL221899CHEMBL461628Cardol monoeneCardolmonoeneSCHEMBL9472976Trifurcatol A2白果;都咸子;萧如香;肖乳香;有色紫金牛BAI GUO;XU XIAN ZI;DU XIAN ZI;XIAO RU XIANG;YOU SE ZI JIN NIUGinkgo Nut;Common Cashew Fruit;Brazilian Peppertree;Colorate Ardisia*
Cross References
Trusted external identifiers retained for this final record.
Cas
22910-86-7
Herb
HBIN018518
Npass
NPC168303
Tcmid
2380
Tcmsp
MOL011054
Sym Map
SMIT12009SMIT14475
Tcm Id
21914
Pub Chem
52818526916254
Tcmbank
TCMBANKIN001979TCMBANKIN053052
Etcm Ingredient
Bilobol
Itcmdb Generated
ITX-INGREDIENT-7ACEDF7303EDITX-INGREDIENT-2160929653F4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92552
Jx
1.90487
Jy
1.92874
Bic
0.61526
Cic
1.59803
Phi
11.5491
Sic
0.64673
Log D
7.773
Sc 0
23
Sc 1
23
Sc 2
26
Alog P
7.774
Chi 0
16.7529
Chi 1
11.2195
Chi 2
8.81479
In Ch I
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-
Mol Wt
318.5009999999999
Pmi X
96.3004
Cas Id
22910-86-7
Energy
12.56
Sc 3 C
3
Sc 3 P
27
Smiles
CCCCCCC=CCCCCCCCC1=CC(=CC(=C1)O)O
Zagreb
98
Chi 3 C
0.78147
Chi 3 P
5.99206
Chi V 0
14.7665
Chi V 1
9.38975
Chi V 2
6.48483
Kappa 1
21.0435
Kappa 2
14.3521
Kappa 3
12.0713
Mol Log P
6.507500000000007
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
100.018
Chi 3 Ch
0
Dipole X
5.2524
Dipole Y
5.41446
Dipole Z
-0.00027
Iac Mean
1.14495
In Ch Ikey
TUGAUFMQYWZJAB-FPLPWBNLSA-N
Is Chiral
0
Ob Score
3.3473.3474953.347495486
Suppress
1
Tcm Name
白果;都咸子;萧如香;肖乳香;有色紫金牛
Chi V 3 C
0.26692
Chi V 3 P
4.18957
Es Sum D O
0
Es Sum T N
0
E Adj Equ
245.233
E Adj Mag
296.423
Hba Count
0
Hbd Count
2
Iac Total
65.2623
Jurs Rasa
0.8353
Jurs Rncg
0.2207
Jurs Rncs
11.4928
Jurs Rpcg
0.5
Jurs Rpcs
3.74365
Jurs Rpsa
0.16469
Jurs Sasa
634.966
Jurs Tasa
530.392
Jurs Tpsa
104.575
Num Atoms
23
Num Bonds
23
Num Rings
1
Shadow Xy
104.535
Shadow Xz
69.0822
Shadow Yz
21.0385
Shadow Nu
6.99069
Tcm Name2
BAI GUO;XU XIAN ZI;DU XIAN ZI;XIAO RU XIANG;YOU SE ZI JIN NIU
V Adj Equ
225.475
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/908.mol2
Reference
900, 4244, 5501, 5505
Chi V 3 Ch
0
Dipole Mag
7.54348
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
18.862
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.9257
Kappa 2 Am
13.331
Kappa 3 Am
11.1123
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.857
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.33
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.699
Es Sum Dss C
0
Es Sum S Ch3
2.253
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-605.017
Jurs Dpsa 3
64.8737
Jurs Fnsa 1
0.97641
Jurs Fnsa 2
-1.59613
Jurs Fnsa 3
-0.10042
Jurs Fpsa 1
0.02358
Jurs Fpsa 2
0.00349
Jurs Fpsa 3
0.00174
Jurs Pnsa 1
619.992
Jurs Pnsa 2
-1013.48
Jurs Pnsa 3
-63.7631
Jurs Ppsa 1
14.9746
Jurs Ppsa 3
1.11059
Jurs Wnsa 1
393.674
Jurs Wnsa 2
-643.528
Jurs Wnsa 3
-40.4874
Jurs Wpsa 1
9.50838
Jurs Wpsa 3
0.70519
Num Pi Bonds
0
Tcm Name En
Ginkgo Nut;Common Cashew Fruit;Brazilian Peppertree;Colorate Ardisia*
Admet Psa 2 D
41.631
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
14.995
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
2
Num H Donors
2
Admet Alog P98
7.774
Admet Ext Ppb
1.68726
Drug Likeness
0.321
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
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
1
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
2
Num Fragments
1
Num Hydrogens
34
Num Ring Bonds
6
Organic Count
23
Rad Of Gyration
5.54515
Shadow Xyfrac
0.56071
Shadow Xzfrac
0.85434
Shadow Yzfrac
0.78888
Strain Energy
14.91
Es Count Ss Ch2
12
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
318.256
Molecular Sasa
626.875
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.7754
Shadow Ylength
7.84135
Shadow Zlength
3.401
Admet Bbb Level
4
Isomeric Smiles
CCCCCC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O
Molecular Savol
537.444
Molecule Weight
318.55
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
1.01176
Admet Solubility
-5.615
Canonical Smiles
CCCCCCC=CCCCCCCCC1=CC(=CC(=C1)O)O
Herb Alias Names
22910-86-7Cardol monoeneTrifurcatol A25-[(Z)-pentadec-8-enyl]benzene-1,3-diol5-[(8Z)-pentadec-8-enyl]resorcinol5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol5-(8Z-Pentadecenyl)resorcinolCHEBI:3104CHEMBL461628
Minimized Energy
-2.35
Molecular Weight
318.260
Molecular Volume
292.92
Molecular Weight
318.49
Molecule Formula
C21H34O2
Num Macro Chains
0
Molecular Formula
C21H34O2
Molecular Formula
C21H34O2
Molecular Formula
C21H34O2
Num Rotatable Bonds
13
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
12009.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
13
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-7.975
Admet Ext Hepatotoxic
-8.93027
Admet Unknown Alog P98
0
Molecular Surface Area
375.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
12.3184
Fda Maximum Daily Dose (Fdamdd)
0.529
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.4522
Admet Ext Ppb Applicability#Mdpvalue
0.043836
Molecular Fractional Polar Surface Area
0.107
Admet Ext Hepatotoxic Applicability#Md
11.3784
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001737
Quantitative Estimate Of Drug Likeness（Qed）
0.321