Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 2Ingredient: 1Reference: 6Target: 13Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12714
- Core Entity Id
- 17303
- Source Entity Count
- 1
- Preferred Name
- Bilobalide
- Name En
- Pubchem Id
- 11875005
- Smiles Canonical
- CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O
- Molecular Formula
- C15H18O8
- Molecular Weight
- 326.3010
- Inchikey
- MOLPUWBMSBJXER-YDGSQGCISA-N
- Inchi
- InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1
- Isomeric Smiles
- CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O
- Cas Id
- 33570-04-6
- Ob Score
- 84.4150
- Mol Logp
- -0.7438
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5580
- Polar Surface Area
- 119.3600
- Molecular Volume
- 242.1500
- Alogp
- -0.6410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bilobalide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bilobalide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bilobalide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bilobalide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bilobalide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bilobalide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bilobalide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bilobalide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bilobalide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白果叶(银杏叶)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI GUO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginkgo Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Bilobalide
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Bilobalide
Role
alias
Source
itcmdb_public
Preferred
No
Name
33570-04-6
Role
alias
Source
HERB_v2
Preferred
No
Name
33570-04-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
33570-04-6
Role
alias
Source
TCMBank
Preferred
No
Name
4H,5aH,9H-Furo(2,3-b)furo(3',2':2,3)cyclopenta(1,2-c)furan-2,4,7(3H,8H)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-, (5aR-(3aS*,5aalpha,8beta,8aS*,9alpha,10aalpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
4H,5aH,9H-Furo(2,3-b)furo(3',2':2,3)cyclopenta(1,2-c)furan-2,4,7(3H,8H)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-, (5aR-(3aS*,5aalpha,8beta,8aS*,9alpha,10aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H,5aH,9H-Furo(2,3-b)furo(3',2':2,3)cyclopenta(1,2-c)furan-2,4,7(3H,8H)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-, (5aR-(3aS*,5aalpha,8beta,8aS*,9alpha,10aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H,5aH,9H-Furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-,(3aS,5aR,8R,8aS,9R,10aS)-
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-029698
Role
alias
Source
TCMBank
Preferred
No
Name
Bilobalid
Role
alias
Source
HERB_v2
Preferred
No
Name
Bilobalid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bilobalide A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bilobalide A
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3103
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3103
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10873207
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10873207
Role
alias
Source
HERB_v2
Preferred
No
Name
M81D2O8H7U
Role
alias
Source
itcmdb_public
Preferred
No
Name
M81D2O8H7U
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000563448
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142501-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142501-02
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000232342
Role
alias
Source
TCMBank
Preferred
No
Name
ST057155
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-M81D2O8H7U
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M81D2O8H7U
Role
alias
Source
itcmdb_public
Preferred
No
Name
bilobalide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Bilobalide A白果叶(银杏叶)BAI GUO YEGinkgo Leaf(-)-Bilobalide33570-04-64H,5aH,9H-Furo(2,3-b)furo(3',2':2,3)cyclopenta(1,2-c)furan-2,4,7(3H,8H)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-, (5aR-(3aS*,5aalpha,8beta,8aS*,9alpha,10aalpha))-4H,5aH,9H-Furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-,(3aS,5aR,8R,8aS,9R,10aS)-AIDS-029698BilobalidCHEBI:3103DTXSID10873207M81D2O8H7UMLS000563448NCGC00142501-01NCGC00142501-02SMR000232342ST057155UNII-M81D2O8H7U
Cross References
Trusted external identifiers retained for this final record.
Cas
33570-04-6
Herb
HBIN018512HBIN018513
Npass
NPC278028NPC61480
Tcmid
2376
Tcmsp
MOL011578
Sym Map
SMIT12456
Tcm Id
10361123801253414228144331443414477153171570816390164911777617777177781777962086209
Pub Chem
1187500573581
Tcmbank
TCMBANKIN036813TCMBANKIN047407
Etcm Ingredient
Bilobalide
Itcmdb Generated
ITX-INGREDIENT-65C68412227C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53421
Jx
1.95377
Jy
2.08123
Bic
0.7275
Cic
0.98934
Phi
2.5962
Sic
0.78129
Log D
-0.641
Sc 0
23
Sc 1
26
Sc 2
47
Type
Other ingredients
Alog P
-0.641
Chi 0
16.9996
Chi 1
10.5205
Chi 2
11.7729
In Ch I
InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1
Mol Wt
326.3010000000001
Pmi X
206.319
Cas Id
33570-04-6
Energy
192.51
Sc 3 C
22
Sc 3 P
77
Smiles
CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O
Zagreb
146
37 Flag
37
Chi 3 C
3.71709
Chi 3 P
10.4843
Chi V 0
12.9902
Chi V 1
7.53726
Chi V 2
7.8867
C Count
15
Kappa 1
16.4674
Kappa 2
4.39203
Kappa 3
1.48423
Mol Log P
-0.7438000000000009
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.987
Chi 3 Ch
0
Dipole X
-0.99972
Dipole Y
-3.79591
Dipole Z
-1.41023
Iac Mean
1.51213
In Ch Ikey
MOLPUWBMSBJXER-YDGSQGCISA-N
Is Chiral
0
Ob Score
84.41584.4150729384.415073
Suppress
0
Tcm Name
白果叶(银杏叶)
Chi V 3 C
2.57278
Chi V 3 P
6.21848
Es Sum D O
36.479
Es Sum T N
0
E Adj Equ
393.266
E Adj Mag
616.131
Hba Count
6
Hbd Count
1
Iac Total
61.9976
Jurs Rasa
0.41479
Jurs Rncg
0.14806
Jurs Rncs
3.33148
Jurs Rpcg
0.18139
Jurs Rpcs
1.27053
Jurs Rpsa
0.5852
Jurs Sasa
430.306
Jurs Tasa
178.488
Jurs Tpsa
251.819
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
68.3793
Shadow Xz
45.6892
Shadow Yz
42.8799
Shadow Nu
1.65071
Tcm Name2
BAI GUO YE
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2007_3d_all/02376.mol2/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/银杏/structure/Bilobalide.mol2
Reference
660, 1521, 5508
Chi V 3 Ch
0
Dipole Mag
4.17097
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
22.176
Es Sum Ss O
15.495
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3443
Kappa 2 Am
3.89153
Kappa 3 Am
1.28114
Num Hdonors
2
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
4
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.358
Es Sum S Ch3
5.189
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-288.289
Jurs Dpsa 3
85.9547
Jurs Fnsa 1
0.83498
Jurs Fnsa 2
-2.18964
Jurs Fnsa 3
-0.17975
Jurs Fpsa 1
0.16501
Jurs Fpsa 2
0.26674
Jurs Fpsa 3
0.02
Jurs Pnsa 1
359.298
Jurs Pnsa 2
-942.212
Jurs Pnsa 3
-77.346
Jurs Ppsa 1
71.0087
Jurs Ppsa 3
8.60867
Jurs Wnsa 1
154.608
Jurs Wnsa 2
-405.44
Jurs Wnsa 3
-33.2825
Jurs Wpsa 1
30.5555
Jurs Wpsa 3
3.70436
Num Pi Bonds
0
Tcm Name En
Ginkgo Leaf
Admet Psa 2 D
120.323
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.417
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.163
Es Sum Sss Nh
0
Es Sum Ssss C
-5.906
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
2
Admet Alog P98
-0.641
Admet Ext Ppb
-3.95505
Drug Likeness
0.558
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
8
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
2.47001
Shadow Xyfrac
0.64712
Shadow Xzfrac
0.63475
Shadow Yzfrac
0.66986
Strain Energy
26.37
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
4
Es Count Ssss N
0
Molecular Mass
326.1
Molecular Sasa
419.825
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9003
Shadow Ylength
9.69389
Shadow Zlength
6.60338
Admet Bbb Level
4
Isomeric Smiles
CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O
Molecular Savol
366.843
Molecule Weight
326.33
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-12.244
Admet Solubility
-1.81
Canonical Smiles
CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O
Herb Alias Names
33570-04-6Bilobalid(-)-BilobalideBilobalide AUNII-M81D2O8H7UCHEBI:3103M81D2O8H7UDTXSID108732074H,5aH,9H-Furo(2,3-b)furo(3',2':2,3)cyclopenta(1,2-c)furan-2,4,7(3H,8H)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-, (5aR-(3aS*,5aalpha,8beta,8aS*,9alpha,10aalpha))-
Minimized Energy
166.14
Molecular Weight
326.100
Molecular Volume
242.15
Molecular Weight
326.3
Num Macro Chains
0
Molecular Formula
C15H18O8
Molecular Formula
C15H18O8
Molecular Formula
C15H18O8
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
186.264
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.183
Admet Ext Hepatotoxic
-5.51312
Admet Unknown Alog P98
0
Molecular Surface Area
309.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
119.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.443
Admet Ext Ppb Applicability#Md
19.0248
Fda Maximum Daily Dose (Fdamdd)
0.278
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3561
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.385
Admet Ext Hepatotoxic Applicability#Md
9.35897
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.067755
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.287966
Quantitative Estimate Of Drug Likeness（Qed）
0.558