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Herb: 2Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10758
- Core Entity Id
- 15119
- Source Entity Count
- 1
- Preferred Name
- Anemarcoumarina
- Name En
- Pubchem Id
- 44557157
- Smiles Canonical
- O=c1oc2cc(O)ccc2cc1Cc1ccc(O)cc1
- Molecular Formula
- C16H12O4
- Molecular Weight
- 268.2680
- Inchikey
- LFZKQNNCOZCLAK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O4/c17-13-4-1-10(2-5-13)7-12-8-11-3-6-14(18)9-15(11)20-16(12)19/h1-6,8-9,17-18H,7H2
- Isomeric Smiles
- C1=CC(=CC=C1CC2=CC3=C(C=C(C=C3)O)OC2=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7950
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7010
- Polar Surface Area
- 66.7600
- Molecular Volume
- 195.8500
- Alogp
- 3.3500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anemarcoumarina
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anemarcoumarina
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anemarcoumarina
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
anemarcoumarin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
anemarcoumarin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
知母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Anemarrhena asphodeloides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1187957-98-7
Role
alias
Source
HERB_v2
Preferred
No
Name
1187957-98-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-((4-hydroxyphenyl)methyl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-[(4-hydroxyphenyl)methyl]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
ANEMARCOUMARIN A
Role
alias
Source
HERB_v2
Preferred
No
Name
ANEMARCOUMARIN A
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1077595
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1077595
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL774777
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL774777
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
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
anemarcoumarin A知母Anemarrhena asphodeloides1187957-98-77-hydroxy-3-((4-hydroxyphenyl)methyl)chromen-2-one7-hydroxy-3-[(4-hydroxyphenyl)methyl]chromen-2-oneCHEMBL1077595SCHEMBL7747772.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016045
Npass
NPC295487
Tcmid
40165
Sym Map
SMIT22337
Pub Chem
44557157
Tcmbank
TCMBANKIN027681TCMBANKIN031543
Etcm Ingredient
anemarcoumarin A
Itcmdb Generated
ITX-INGREDIENT-152B8222355CITX-INGREDIENT-33A8DCD6FE74ITX-INGREDIENT-D0DD962A682E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.24643
Jx
1.86348
Jy
1.92775
Bic
0.6616
Cic
1.07548
Phi
3.19667
Sic
0.75115
Log D
2.652
Sc 0
20
Sc 1
22
Sc 2
31
Type
Other ingredients
Alog P
3.35
Chi 0
14.1125
Chi 1
9.61419
Chi 2
9.00875
In Ch I
InChI=1S/C16H12O4/c17-13-4-1-10(2-5-13)7-12-8-11-3-6-14(18)9-15(11)20-16(12)19/h1-6,8-9,17-18H,7H2
Mol Wt
268.268
Pmi X
110.105
Energy
34.7
Sc 3 C
7
Sc 3 P
39
Smiles
c1(O[H])c([H])c(OC(=O)C(C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])=C3[H])c3c([H])c1[H]
Zagreb
106
37 Flag
37
Chi 3 C
1.51717
Chi 3 P
7.25832
Chi V 0
10.5368
Chi V 1
6.15344
Chi V 2
4.62444
C Count
16
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
3.6213
Mol Log P
2.795000000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
73.989
Chi 3 Ch
0
Dipole X
1.91027
Dipole Y
-4.95101
Dipole Z
0.00235
Iac Mean
1.40563
In Ch Ikey
LFZKQNNCOZCLAK-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
知母
Admet Bbb
-0.192
Chi V 3 C
0.5529
Chi V 3 P
3.12263
Es Sum D O
11.918
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
2
Hbd Count
2
Iac Total
44.9804
Jurs Rasa
0.6051
Jurs Rncg
0.22568
Jurs Rncs
12.0908
Jurs Rpcg
0.51197
Jurs Rpcs
5.06987
Jurs Rpsa
0.39489
Jurs Sasa
449.438
Jurs Tasa
271.959
Jurs Tpsa
177.479
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
77.3007
Shadow Xz
41.5002
Shadow Yz
23.8567
Shadow Nu
4.3411
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/知母/structure/anemarcoumarin A.mol2
Chi V 3 Ch
0
Dipole Mag
5.30674
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
18.606
Es Sum Ss O
5.204
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7481
Kappa 2 Am
5.01512
Kappa 3 Am
2.70158
Num Hdonors
2
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
11.346
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.287
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.757
Es Sum Dss C
0.115
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-318.53
Jurs Dpsa 3
67.2328
Jurs Fnsa 1
0.85436
Jurs Fnsa 2
-1.36633
Jurs Fnsa 3
-0.13864
Jurs Fpsa 1
0.14563
Jurs Fpsa 2
0.08364
Jurs Fpsa 3
0.01095
Jurs Pnsa 1
383.984
Jurs Pnsa 2
-614.076
Jurs Pnsa 3
-62.3094
Jurs Ppsa 1
65.4536
Jurs Ppsa 3
4.92341
Jurs Wnsa 1
172.577
Jurs Wnsa 2
-275.989
Jurs Wnsa 3
-28.0042
Jurs Wpsa 1
29.4173
Jurs Wpsa 3
2.21276
Num Pi Bonds
0
Tcm Name En
Anemarrhena asphodeloides
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Admet Psa 2 D
67.861
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.429
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
2
Admet Alog P98
3.35
Admet Ext Ppb
-2.39749
Drug Likeness
0.701
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
0
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
3.36839
Shadow Xyfrac
0.59159
Shadow Xzfrac
0.82582
Shadow Yzfrac
0.79259
Strain Energy
31.88
Es Count Ss Ch2
1
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
448.556
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.77
Shadow Ylength
8.84667
Shadow Zlength
3.40236
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=CC=C1CC2=CC3=C(C=C(C=C3)O)OC2=O)O
Molecular Savol
400.142
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
1.23076
Admet Solubility
-3.799
Canonical Smiles
C1=CC(=CC=C1CC2=CC3=C(C=C(C=C3)O)OC2=O)O
Herb Alias Names
ANEMARCOUMARIN A7-hydroxy-3-((4-hydroxyphenyl)methyl)chromen-2-one7-hydroxy-3-[(4-hydroxyphenyl)methyl]chromen-2-oneSCHEMBL774777CHEMBL10775951187957-98-7
Minimized Energy
2.82
Molecular Weight
268.070
Molecular Volume
195.85
Molecular Weight
268.264
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
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.386
Admet Ext Hepatotoxic
0.172564
Admet Unknown Alog P98
0
Molecular Surface Area
253.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
66.76
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.268
Admet Ext Ppb Applicability#Md
11.4963
Fda Maximum Daily Dose (Fdamdd)
0.234
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.00823
Admet Ext Ppb Applicability#Mdpvalue
0.249691
Molecular Fractional Polar Surface Area
0.263
Admet Ext Hepatotoxic Applicability#Md
8.88217
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.387924
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.51692
Quantitative Estimate Of Drug Likeness（Qed）
0.701