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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25788
- Core Entity Id
- 31859
- Source Entity Count
- 1
- Preferred Name
- Melanettin
- Name En
- Pubchem Id
- 442808
- Smiles Canonical
- COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- HUGUGFBIYQBLCS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
- Isomeric Smiles
- COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8798
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7070
- Polar Surface Area
- 75.9900
- Molecular Volume
- 210.9400
- Alogp
- 2.8770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melanettin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melanettin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Melanettin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Melanettin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
melanettin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
58115-08-5
Role
alias
Source
HERB_v2
Preferred
No
Name
58115-08-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxy-4-(4-hydroxyphenyl)-7-methoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxy-4-(4-hydroxyphenyl)-7-methoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxy-4-(4-hydroxyphenyl)-7-methoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-4-(4-hydroxyphenyl)-7-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6728
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6728
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2397755
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2397755
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80283051
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80283051
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50331957
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50331957
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12100004
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12100004
Role
alias
Source
HERB_v2
Preferred
No
Name
Melannin
Role
alias
Source
HERB_v2
Preferred
No
Name
Melannin
Role
alias
Source
itcmdb_public
Preferred
No
Name
mela-nettin
Role
alias
Source
TCMBank
Preferred
No
Name
海藻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sargassum pallidum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
非洲黄檀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEI ZHOU HUANG TAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
African Rosewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
58115-08-56-Hydroxy-4-(4-hydroxyphenyl)-7-methoxycoumarin6-hydroxy-4-(4-hydroxyphenyl)-7-methoxychromen-2-oneCHEBI:6728CHEMBL2397755DTXCID80283051DTXSID50331957LMPK12100004Melanninmela-nettin海藻Sargassum pallidum9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal非洲黄檀FEI ZHOU HUANG TANAfrican Rosewood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034655
Npass
NPC256555
Tcmid
1365136762
Sym Map
SMIT25322
Pub Chem
442808
Tcmbank
TCMBANKIN028655TCMBANKIN057831TCMBANKIN052658
Etcm Ingredient
Melanettin
Itcmdb Generated
ITX-INGREDIENT-5870698DAF8BITX-INGREDIENT-DD73AD192D06ITX-INGREDIENT-C1A0312E75D8ITX-INGREDIENT-7EF4BE70D888
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72565
Jx
2.09592
Jy
2.18802
Bic
0.75201
Cic
0.66666
Phi
3.40385
Sic
0.84821
Log D
2.86
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.877
Chi 0
14.9828
Chi 1
10.0797
Chi 2
9.30133
In Ch I
InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
Mol Wt
284.267
Pmi X
161.054
Energy
34.17
Sc 3 C
8
Sc 3 P
44
Smiles
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O
Zagreb
112
37 Flag
37
Chi 3 C
1.58521
Chi 3 P
7.77966
Chi V 0
11.1606
Chi V 1
6.22537
Chi V 2
4.5462
C Count
16
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.3471
Mol Log P
2.879800000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
75.852
Chi 3 Ch
0
Dipole X
1.12692
Dipole Y
-7.4508
Dipole Z
0.00371
Iac Mean
1.44957
In Ch Ikey
HUGUGFBIYQBLCS-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
海藻
Admet Bbb
-0.48
Chi V 3 C
0.53271
Chi V 3 P
3.22228
Es Sum D O
11.709
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.5719
Jurs Rncg
0.19991
Jurs Rncs
10.6243
Jurs Rpcg
0.38868
Jurs Rpcs
3.84901
Jurs Rpsa
0.42809
Jurs Sasa
458.634
Jurs Tasa
262.297
Jurs Tpsa
196.337
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
80.3416
Shadow Xz
41.2003
Shadow Yz
28.4516
Shadow Nu
4.28187
Tcm Name2
Sargassum pallidum
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/海藻/Sargassum pallidum/structure/melanettin.mol2
Reference
716, 1521
Chi V 3 Ch
0
Dipole Mag
7.53553
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
19.255
Es Sum Ss O
10.158
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6629
Kappa 2 Am
5.23174
Kappa 3 Am
2.50558
Num Hdonors
2
Num Chains
5
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
9.378
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.955
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.347
Es Sum Dss C
0.108
Es Sum S Ch3
1.419
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-170.735
Jurs Dpsa 3
73.4729
Jurs Fnsa 1
0.68613
Jurs Fnsa 2
-1.23875
Jurs Fnsa 3
-0.14115
Jurs Fpsa 1
0.31386
Jurs Fpsa 2
0.23504
Jurs Fpsa 3
0.01905
Jurs Pnsa 1
314.685
Jurs Pnsa 2
-568.132
Jurs Pnsa 3
-64.7348
Jurs Ppsa 1
143.95
Jurs Ppsa 3
8.73817
Jurs Wnsa 1
144.325
Jurs Wnsa 2
-260.565
Jurs Wnsa 3
-29.6896
Jurs Wpsa 1
66.0202
Jurs Wpsa 3
4.00762
Num Pi Bonds
0
Tcm Name En
Sargassum pallidum
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Admet Psa 2 D
76.791
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
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
5
Num H Donors
2
Admet Alog P98
2.878
Admet Ext Ppb
-1.25746
Drug Likeness
0.707
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
2.97312
Shadow Xyfrac
0.52675
Shadow Xzfrac
0.82952
Shadow Yzfrac
0.79874
Strain Energy
33.88
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
284.068
Molecular Sasa
459.962
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5832
Shadow Ylength
10.4588
Shadow Zlength
3.40578
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O
Molecular Savol
410.448
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.47899
Admet Solubility
-3.644
Canonical Smiles
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O
Herb Alias Names
Melannin58115-08-56-hydroxy-4-(4-hydroxyphenyl)-7-methoxychromen-2-oneCHEBI:6728DTXSID503319576-Hydroxy-4-(4-hydroxyphenyl)-7-methoxycoumarinCHEMBL2397755DTXCID80283051LMPK12100004
Minimized Energy
0.29
Molecular Weight
284.070
Molecular Volume
210.94
Molecular Weight
284.26 g/mol
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.076
Admet Ext Hepatotoxic
0.981333
Admet Unknown Alog P98
0
Molecular Surface Area
270.6
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
12.0078
Fda Maximum Daily Dose (Fdamdd)
0.624
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5588
Admet Ext Ppb Applicability#Mdpvalue
0.093054
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
9.33231
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.007444
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.299386
Quantitative Estimate Of Drug Likeness（Qed）
0.707