Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33705
- Core Entity Id
- 40660
- Source Entity Count
- 1
- Preferred Name
- Sphondin
- Name En
- Pubchem Id
- 108104
- Smiles Canonical
- COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2
- Molecular Formula
- C12H8O4
- Molecular Weight
- 216.1920
- Inchikey
- DLCJNIBLOSKIQW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3
- Isomeric Smiles
- COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2
- Cas Id
- 483-66-9
- Ob Score
- 42.9900
- Mol Logp
- 2.5478
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5860
- Polar Surface Area
- 48.6700
- Molecular Volume
- 156.7500
- Alogp
- 2.1870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sphondin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sphondin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sphondin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sphondin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sphondin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-Furo(2,3-h)-1-benzopyran-2-one, 6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Furo(2,3-h)-1-benzopyran-2-one, 6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Furo(2,3-h)-1-benzopyran-2-one, 6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxyfurano[2,3-h]chromen-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
483-66-9
Role
alias
Source
HERB_v2
Preferred
No
Name
483-66-9
Role
alias
Source
TCMBank
Preferred
No
Name
483-66-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4CN-1365
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxy-2H-furo(2,3-h)-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxy-2H-furo[2,3-H]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxy-2H-furo[2,3-H]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxy-2H-furo[2,3-H]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxyangelicin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxyangelicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxyfuro[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxyfuro[2,3-h]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxyfuro[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methoxy-2-furo[2,3-h]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
A4338/0184974
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L33CH
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000277842
Role
alias
Source
TCMBank
Preferred
No
Name
BG01521509
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K33260002-001-02-0
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002716
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38810
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81486
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81486
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81486
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1452868
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1D6743
Role
alias
Source
TCMBank
Preferred
No
Name
DLCJNIBLOSKIQW-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20197481
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20197481
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20197481
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006240
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2218E05
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3340O03
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 8482
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 8482
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio1_001184
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001078
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003646
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006214
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002216
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002220
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001078
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1142431458
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574845
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-882-157
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095567-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095567-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00178511-01
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL9794931
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066509.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156215
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001898
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM300005
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000711830
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000711830-2
Role
alias
Source
TCMBank
Preferred
No
Name
ST097615
Role
alias
Source
TCMBank
Preferred
No
Name
ST4140655
Role
alias
Source
TCMBank
Preferred
No
Name
STK691970
Role
alias
Source
TCMBank
Preferred
No
Name
Sfondin
Role
alias
Source
TCMBank
Preferred
No
Name
Sfondin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sfondin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000144
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001759
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001238
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001600
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000320
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000598
Role
alias
Source
TCMBank
Preferred
No
Name
VU0243951-5
Role
alias
Source
TCMBank
Preferred
No
Name
W1276
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3197732
Role
alias
Source
TCMBank
Preferred
No
Name
sphondin
Role
alias
Source
TCMBank
Preferred
No
Name
永宁独活;独活;漓江前胡;朗读;狼毒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YONG NING DU HUO;DU HUO;LI JIANG QIAN HU;LANG DU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yungning Cowparsnip;Doubleteeth Pubescent Angelica;Likiang Hogfennel;DoubIeteeth Pubescent AngeIica;Chinese Stellera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-Furo(2,3-h)-1-benzopyran-2-one, 6-methoxy-4-methoxyfurano[2,3-h]chromen-8-one483-66-94CN-13656-Methoxy-2H-furo(2,3-h)-1-benzopyran-2-one6-Methoxy-2H-furo[2,3-H]chromen-2-one6-Methoxyangelicin6-Methoxyfuro[2,3-h]chromen-2-one6-methoxy-2-furo[2,3-h]chromenoneA4338/0184974AC1L33CHAKOS000277842BG01521509BRD-K33260002-001-02-0BSPBio_002716CCG-38810CHEBI:81486CHEMBL1452868CTK1D6743DLCJNIBLOSKIQW-UHFFFAOYSA-NDTXSID20197481DivK1c_006240HMS2218E05HMS3340O03HSDB 8482KBio1_001184KBio2_001078KBio2_003646KBio2_006214KBio3_002216KBioGR_002220KBioSS_001078MCULE-1142431458MLS000574845MolPort-000-882-157NCGC00095567-01NCGC00095567-02NCGC00178511-01SCHEMBL9794931SDCCGMLS-0066509.P001SMR000156215SPBio_001898SPECTRUM300005SR-01000711830SR-01000711830-2ST097615ST4140655STK691970SfondinSpecPlus_000144Spectrum2_001759Spectrum3_001238Spectrum4_001600Spectrum5_000320Spectrum_000598VU0243951-5W1276ZINC3197732永宁独活;独活;漓江前胡;朗读;狼毒YONG NING DU HUO;DU HUO;LI JIANG QIAN HU;LANG DUYungning Cowparsnip;Doubleteeth Pubescent Angelica;Likiang Hogfennel;DoubIeteeth Pubescent AngeIica;Chinese Stellera
Cross References
Trusted external identifiers retained for this final record.
Cas
483-66-9
Herb
HBIN044507
Npass
NPC179464
Tcmid
20140
Tcmsp
MOL013107
Sym Map
SMIT13804SMIT17773
Tcm Id
13648136491365013651146721467315034150351881818819
Pub Chem
108104
Tcmbank
TCMBANKIN015931TCMBANKIN053195
Etcm Ingredient
Sphondin
Itcmdb Generated
ITX-INGREDIENT-590DD2D9C69DITX-INGREDIENT-953759EC464A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.625
Jx
2.27617
Jy
2.40896
Bic
0.7806
Cic
0.375
Phi
1.92166
Sic
0.90625
Log D
2.187
Sc 0
16
Sc 1
18
Sc 2
26
Alog P
2.187
Chi 0
11.121
Chi 1
7.79202
Chi 2
7.0048
In Ch I
InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3
Mol Wt
216.192
Pmi X
86.0098
Cas Id
483-66-9
Energy
40.89
Sc 3 C
6
Sc 3 P
37
Smiles
COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2
Zagreb
88
Chi 3 C
1.03025
Chi 3 P
6.22046
Chi V 0
8.51974
Chi V 1
4.77461
Chi V 2
3.415
Kappa 1
11.1111
Kappa 2
4.34911
Kappa 3
1.86121
Mol Log P
2.547800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
56.928
Chi 3 Ch
0
Dipole X
-2.92682
Dipole Y
1.21303
Dipole Z
-0.00023
Iac Mean
1.45914
In Ch Ikey
DLCJNIBLOSKIQW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.9942.990252942.990253
Suppress
1
Tcm Name
永宁独活;独活;漓江前胡;朗读;狼毒
Admet Bbb
-0.233
Chi V 3 C
0.3646
Chi V 3 P
2.50397
Es Sum D O
11.174
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
4
Hbd Count
0
Iac Total
35.0196
Jurs Rasa
0.68379
Jurs Rncg
0.2693
Jurs Rncs
5.54018
Jurs Rpcg
0.37578
Jurs Rpcs
3.63049
Jurs Rpsa
0.3162
Jurs Sasa
368.049
Jurs Tasa
251.67
Jurs Tpsa
116.379
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
59.9649
Shadow Xz
29.189
Shadow Yz
24.7191
Shadow Nu
3.12234
Tcm Name2
YONG NING DU HUO;DU HUO;LI JIANG QIAN HU;LANG DU
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/7853.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.16823
Es Sum Aa N
0
Es Sum Aa O
5.3
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
10.372
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.32563
Kappa 2 Am
3.29699
Kappa 3 Am
1.31648
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.076
Es Sum Aa Nh
0
Es Sum Aaa C
1.33
Es Sum Aas C
1.962
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.087
Es Sum Dss C
-0.375
Es Sum S Ch3
1.571
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-5.27657
Jurs Dpsa 3
43.9814
Jurs Fnsa 1
0.50716
Jurs Fnsa 2
-0.65262
Jurs Fnsa 3
-0.09104
Jurs Fpsa 1
0.49283
Jurs Fpsa 2
0.38094
Jurs Fpsa 3
0.02846
Jurs Pnsa 1
186.663
Jurs Pnsa 2
-240.193
Jurs Pnsa 3
-33.5046
Jurs Ppsa 1
181.386
Jurs Ppsa 3
10.4769
Jurs Wnsa 1
68.701
Jurs Wnsa 2
-88.4026
Jurs Wnsa 3
-12.3313
Jurs Wpsa 1
66.759
Jurs Wpsa 3
3.85599
Num Pi Bonds
0
Tcm Name En
Yungning Cowparsnip;Doubleteeth Pubescent Angelica;Likiang Hogfennel;DoubIeteeth Pubescent AngeIica;Chinese Stellera
Admet Psa 2 D
47.715
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
4
Num H Donors
0
Admet Alog P98
2.187
Admet Ext Ppb
-2.74855
Drug Likeness
0.586
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
1
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
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
2.51394
Shadow Xyfrac
0.62921
Shadow Xzfrac
0.80864
Shadow Yzfrac
0.80987
Strain Energy
22.52
Es Count Ss Ch2
0
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
216.042
Molecular Sasa
378.314
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6163
Shadow Ylength
8.97684
Shadow Zlength
3.40009
Admet Bbb Level
2
Isomeric Smiles
COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2
Molecular Savol
339.225
Molecule Weight
216.2
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.13144
Admet Solubility
-3.672
Canonical Smiles
COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2
Herb Alias Names
483-66-9Sfondin6-Methoxyfuro[2,3-h]chromen-2-one6-Methoxy-2H-furo[2,3-H]chromen-2-one6-Methoxyangelicin2H-Furo(2,3-h)-1-benzopyran-2-one, 6-methoxy-CHEBI:81486HSDB 8482DTXSID20197481
Minimized Energy
18.37
Molecular Weight
216.040
Molecular Volume
156.75
Molecular Weight
216.19
Num Macro Chains
0
Molecular Formula
C12H8O4
Molecular Formula
C12H8O4
Molecular Formula
C12H8O4
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13804.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
72.2907
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.021
Admet Ext Hepatotoxic
-1.29675
Admet Unknown Alog P98
0
Molecular Surface Area
203.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
48.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.191
Admet Ext Ppb Applicability#Md
11.2361
Fda Maximum Daily Dose (Fdamdd)
0.236
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8321
Admet Ext Ppb Applicability#Mdpvalue
0.366718
Molecular Fractional Polar Surface Area
0.238
Admet Ext Hepatotoxic Applicability#Md
10.221
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.054473
Quantitative Estimate Of Drug Likeness（Qed）
0.586