Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21723
- Core Entity Id
- 27332
- Source Entity Count
- 1
- Preferred Name
- Hydnocarpin
- Name En
- Pubchem Id
- 5489114
- Smiles Canonical
- COc1cc([C@@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3O[C@H]2CO)ccc1O
- Molecular Formula
- C25H20O9
- Molecular Weight
- 464.4260
- Inchikey
- NMICSFNNFDNGEL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-10,23,25-29H,11H2,1H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 3.4588
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3580
- Polar Surface Area
- 134.9100
- Molecular Volume
- 339.9100
- Alogp
- 3.2810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-hydnocarpin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-hydnocarpin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hydnocarpin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydnocarpin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
鸦胆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Brucea javanica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Rac)-Hydnocarpin
Role
alias
Source
HERB_v2
Preferred
No
Name
(Rac)-Hydnocarpin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
51419-48-8
Role
alias
Source
HERB_v2
Preferred
No
Name
51419-48-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760773
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760773
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67096
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-67096
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50965736
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50965736
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7199
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7199
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-28549
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-28549
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Epimedium sagittatum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Epimedium Herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-hydnocarpin鸦胆子Brucea javanica(Rac)-Hydnocarpin5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one51419-48-8AKOS040760773DA-67096DTXSID50965736HY-N7199MS-285492.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal淫羊藿Epimedium sagittatumEpimedium Herb13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029651
Npass
NPC319463
Tcmid
27440
Pub Chem
5489114
Tcmbank
TCMBANKIN029276TCMBANKIN048006
Etcm Ingredient
(-)-hydnocarpin
Itcmdb Generated
ITX-INGREDIENT-866543B8ECD1ITX-INGREDIENT-8DA443B662EB
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.06525
Jx
1.40138
Jy
1.47876
Bic
0.72403
Cic
1.0222
Phi
5.85798
Sic
0.79907
Log D
2.594
Sc 0
34
Sc 1
38
Sc 2
56
Alog P
3.281
Chi 0
23.9824
Chi 1
16.3717
Chi 2
15.2157
In Ch I
InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-10,23,25-29H,11H2,1H3
Mol Wt
464.4260000000002
Pmi X
200.387
Energy
62.42
Sc 3 C
14
Sc 3 P
78
Smiles
c1(O[H])c([H])c(OC(c2c([H])c([H])c(O[C@@]([H])(c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])[C@]([H])(C([H])([H])O[H])O4)c4c2[H])=C([H])C5=O)c5c(O[H])c1[H]
Zagreb
188
37 Flag
37
Chi 3 C
2.5763
Chi 3 P
13.3081
Chi V 0
17.8881
Chi V 1
10.3298
Chi V 2
7.78306
C Count
25
Kappa 1
25.6413
Kappa 2
10.7755
Kappa 3
5.21761
Mol Log P
3.458800000000003
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
119.794
Chi 3 Ch
0
Dipole X
3.73584
Dipole Y
3.28885
Dipole Z
-0.8806
Iac Mean
1.47591
In Ch Ikey
NMICSFNNFDNGEL-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
鸦胆子
Chi V 3 C
0.96351
Chi V 3 P
5.60505
Es Sum D O
12.549
Es Sum T N
0
E Adj Equ
568.259
E Adj Mag
762.424
Hba Count
5
Hbd Count
4
Iac Total
79.6996
Jurs Rasa
0.58959
Jurs Rncg
0.11921
Jurs Rncs
6.08018
Jurs Rpcg
0.13527
Jurs Rpcs
0.98019
Jurs Rpsa
0.4104
Jurs Sasa
667.312
Jurs Tasa
393.446
Jurs Tpsa
273.866
Num Atoms
34
Num Bonds
38
Num Rings
5
Shadow Xy
126.684
Shadow Xz
62.8975
Shadow Yz
28.5676
Shadow Nu
5.05508
Tcm Name2
Epimedium sagittatum
V Adj Equ
404.411
V Adj Mag
474.842
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鸦胆子/structure/(-)-hydnocarpin.mol2
Chi V 3 Ch
0
Dipole Mag
5.05456
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
39.507
Es Sum Ss O
23.004
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.5377
Kappa 2 Am
8.83726
Kappa 3 Am
4.10502
Num Hdonors
4
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.978
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.499
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.235
Es Sum Dss C
-0.28
Es Sum S Ch3
1.435
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-291.014
Jurs Dpsa 3
115.033
Jurs Fnsa 1
0.71804
Jurs Fnsa 2
-2.3702
Jurs Fnsa 3
-0.15207
Jurs Fpsa 1
0.28195
Jurs Fpsa 2
0.40285
Jurs Fpsa 3
0.02032
Jurs Pnsa 1
479.163
Jurs Pnsa 2
-1581.66
Jurs Pnsa 3
-101.472
Jurs Ppsa 1
188.149
Jurs Ppsa 3
13.5608
Jurs Wnsa 1
319.751
Jurs Wnsa 2
-1055.46
Jurs Wnsa 3
-67.7138
Jurs Wpsa 1
125.554
Jurs Wpsa 3
9.04926
Num Pi Bonds
0
Tcm Name En
Brucea javanica
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
136.283
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.347
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.42
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
3.281
Admet Ext Ppb
-3.47385
Drug Likeness
0.358
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
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
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
9
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
28
Organic Count
34
Rad Of Gyration
5.68117
Shadow Xyfrac
0.66659
Shadow Xzfrac
0.76282
Shadow Yzfrac
0.75987
Strain Energy
56.5
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
464.111
Molecular Sasa
652.078
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.4158
Shadow Ylength
9.30873
Shadow Zlength
4.03867
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O
Molecular Savol
580.545
Num Atom Classes
34
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
3.4114
Admet Solubility
-4.81
Canonical Smiles
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O
Herb Alias Names
51419-48-8(Rac)-Hydnocarpin5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-oneRac-HydnocarpinDTXSID50965736HY-N7199AKOS040760773DA-67096MS-28549
Minimized Energy
5.92
Molecular Weight
464.110
Molecular Volume
339.91
Molecular Weight
464.421
Num Macro Chains
0
Molecular Formula
C25H20O9
Molecular Formula
C25H20O9
Molecular Formula
C25H20O9
Num Rotatable Bonds
4
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
34
Num Explicit Bonds
38
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
209.62
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.798
Admet Ext Hepatotoxic
-5.31333
Admet Unknown Alog P98
0
Molecular Surface Area
423.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
134.91
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.321
Admet Ext Ppb Applicability#Md
14.2996
Fda Maximum Daily Dose (Fdamdd)
0.426
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.5203
Admet Ext Ppb Applicability#Mdpvalue
2.6e-05
Molecular Fractional Polar Surface Area
0.318
Admet Ext Hepatotoxic Applicability#Md
11.4625
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001285
Quantitative Estimate Of Drug Likeness（Qed）
0.358