Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22535
- Core Entity Id
- 28233
- Source Entity Count
- 1
- Preferred Name
- Isodalbergin
- Name En
- Pubchem Id
- 5318543
- Smiles Canonical
- COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)O
- Molecular Formula
- C16H12O4
- Molecular Weight
- 268.2680
- Inchikey
- JHRWCFFXJIFILI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O4/c1-19-15-7-12-11(10-5-3-2-4-6-10)8-16(18)20-14(12)9-13(15)17/h2-9,17H,1H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)O
- Cas Id
- Ob Score
- 35.4544
- Mol Logp
- 3.1742
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7250
- Polar Surface Area
- 55.7600
- Molecular Volume
- 201.3400
- Alogp
- 3.1200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isodalbergin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isodalbergin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isodalbergin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isodalbergin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isodalbergin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
605-09-4
Role
alias
Source
HERB_v2
Preferred
No
Name
605-09-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
605-09-4
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-6-methoxy-4-phenylcoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-6-methoxy-4-phenylcoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-6-methoxy-4-phenyl-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxy-4-phenyl-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxy-4-phenylchromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWZQ
Role
alias
Source
TCMBank
Preferred
No
Name
Isodalbergin
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12100007
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12100007
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12100007
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC13339734
Role
alias
Source
TCMBank
Preferred
No
Name
降真香(降香)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG ZHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Odorate Rosewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
605-09-47-Hydroxy-6-methoxy-4-phenylcoumarin7-hydroxy-6-methoxy-4-phenyl-2-chromenone7-hydroxy-6-methoxy-4-phenyl-coumarin7-hydroxy-6-methoxy-4-phenylchromen-2-oneAC1NSWZQLMPK12100007ZINC13339734降真香(降香)JIANG ZHEN XIANGOdorate Rosewood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030644
Npass
NPC172997
Tcmid
11362
Tcmsp
MOL004053
Sym Map
SMIT01459SMIT06036
Tcm Id
3447
Pub Chem
5318543
Tcmbank
TCMBANKIN011467TCMBANKIN052661
Etcm Ingredient
Isodalbergin
Itcmdb Generated
ITX-INGREDIENT-965E38507732ITX-INGREDIENT-38015CD6D857
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78418
Jx
2.1369
Jy
2.22349
Bic
0.77119
Cic
0.53774
Phi
3.19667
Sic
0.87557
Log D
3.066
Sc 0
20
Sc 1
22
Sc 2
31
Alog P
3.12
Chi 0
14.1125
Chi 1
9.68587
Chi 2
8.67947
In Ch I
InChI=1S/C16H12O4/c1-19-15-7-12-11(10-5-3-2-4-6-10)8-16(18)20-14(12)9-13(15)17/h2-9,17H,1H3
Mol Wt
268.268
Pmi X
185.085
Energy
33.88
Sc 3 C
7
Sc 3 P
42
Smiles
COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)O
Zagreb
106
Chi 3 C
1.29654
Chi 3 P
7.36898
Chi V 0
10.7908
Chi V 1
6.09108
Chi V 2
4.36535
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
3.12244
Mol Log P
3.174200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
74.158
Chi 3 Ch
0
Dipole X
1.32062
Dipole Y
3.95058
Dipole Z
-0.00007
Iac Mean
1.40563
In Ch Ikey
JHRWCFFXJIFILI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
35.45438856
Suppress
1
Tcm Name
降真香(降香)
Admet Bbb
-0.076
Chi V 3 C
0.45818
Chi V 3 P
3.12877
Es Sum D O
11.663
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
3
Hbd Count
1
Iac Total
44.9804
Jurs Rasa
0.66197
Jurs Rncg
0.22778
Jurs Rncs
11.0316
Jurs Rpcg
0.42973
Jurs Rpcs
4.04793
Jurs Rpsa
0.33802
Jurs Sasa
429.799
Jurs Tasa
284.518
Jurs Tpsa
145.281
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
77.1362
Shadow Xz
34.4799
Shadow Yz
30.4758
Shadow Nu
3.63291
Tcm Name2
JIANG ZHEN XIANG
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/4392.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.16547
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
9.773
Es Sum Ss O
10.237
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7481
Kappa 2 Am
5.01512
Kappa 3 Am
2.30899
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
12.572
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.218
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.438
Es Sum Dss C
0.288
Es Sum S Ch3
1.474
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-157.84
Jurs Dpsa 3
58.1278
Jurs Fnsa 1
0.68362
Jurs Fnsa 2
-1.07479
Jurs Fnsa 3
-0.11757
Jurs Fpsa 1
0.31637
Jurs Fpsa 2
0.21429
Jurs Fpsa 3
0.01767
Jurs Pnsa 1
293.819
Jurs Pnsa 2
-461.942
Jurs Pnsa 3
-50.5304
Jurs Ppsa 1
135.979
Jurs Ppsa 3
7.59746
Jurs Wnsa 1
126.283
Jurs Wnsa 2
-198.542
Jurs Wnsa 3
-21.7179
Jurs Wpsa 1
58.4437
Jurs Wpsa 3
3.26537
Num Pi Bonds
0
Tcm Name En
Odorate Rosewood
Admet Psa 2 D
55.976
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
1
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
1
Admet Alog P98
3.12
Admet Ext Ppb
1.88333
Drug Likeness
0.725
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
2.71976
Shadow Xyfrac
0.56538
Shadow Xzfrac
0.82078
Shadow Yzfrac
0.8115
Strain Energy
33.79
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
268.074
Molecular Sasa
450.326
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3536
Shadow Ylength
11.0439
Shadow Zlength
3.40047
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)O
Molecular Savol
401.316
Molecule Weight
268.28
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.416661
Admet Solubility
-4.026
Canonical Smiles
COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)O
Herb Alias Names
7-Hydroxy-6-methoxy-4-phenylcoumarinLMPK12100007605-09-4
Minimized Energy
0.09
Molecular Weight
268.070
Molecular Volume
201.34
Molecular Weight
268.26 g/mol
Molecule Formula
C16H12O4
Num Macro Chains
0
Molecular Formula
C16H12O4
Molecular Formula
C16H12O4
Molecular Formula
C16H12O4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1459.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.544
Admet Ext Hepatotoxic
-0.557275
Admet Unknown Alog P98
0
Molecular Surface Area
259.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.202
Admet Ext Ppb Applicability#Md
12.1384
Fda Maximum Daily Dose (Fdamdd)
0.520
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4644
Admet Ext Ppb Applicability#Mdpvalue
0.068779
Molecular Fractional Polar Surface Area
0.215
Admet Ext Hepatotoxic Applicability#Md
11.4423
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001055
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001383
Quantitative Estimate Of Drug Likeness（Qed）
0.725