ITCMDBv1
IngredientID 25789

Melanin

C18H10N2O4

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Meta-analysis: 2Reference: 2Target: 12Links: 28
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25789
Core Entity Id
31860
Source Entity Count
1
Preferred Name
Melanin
Name En
Pubchem Id
6325610
Smiles Canonical
CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O
Molecular Formula
C18H10N2O4
Molecular Weight
318.2880
Inchikey
XUMBMVFBXHLACL-UHFFFAOYSA-N
Inchi
InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3
Isomeric Smiles
CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O
Cas Id
8049-97-6
Ob Score
26.4000
Mol Logp
1.3266
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.3320
Polar Surface Area
92.3400
Molecular Volume
226.3700
Alogp
-0.7460

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Melanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Melanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Melanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Melanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
melanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,14-dimethyl-4,12-diazapentacyclo(8.6.1.12,5.013,17.09,18)octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,14-dimethyl-4,12-diazapentacyclo[8.6.1.1
Role
alias
Source
TCMBank
Preferred
No
Name
6,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone
Role
alias
Source
HERB_v2
Preferred
No
Name
6,14-dimethyl-4,12-diazapentacyclo[8.6.1.1^{2,5}.0^{13,17}.0^{9,18}]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone
Role
alias
Source
TCMBank
Preferred
No
Name
8049-97-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
8049-97-6
Role
alias
Source
TCMBank
Preferred
No
Name
8049-97-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030232017
Role
alias
Source
TCMBank
Preferred
No
Name
API0003281
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:89634
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8G0775
Role
alias
Source
TCMBank
Preferred
No
Name
D0WQ4G
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 232-473-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 232-473-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
FT-0628190
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL5415
Role
alias
Source
TCMBank
Preferred
No
Name
Melanin
Role
alias
Source
TCMBank
Preferred
No
Name
Melanin from Sepia officinalis
Role
alias
Source
TCMBank
Preferred
No
Name
Melanin from Sepia officinalis
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melanin from Sepia officinalis
Role
alias
Source
HERB_v2
Preferred
No
Name
Melanins
Role
alias
Source
HERB_v2
Preferred
No
Name
Melanins
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phaeomelanins
Role
alias
Source
HERB_v2
Preferred
No
Name
Phaeomelanins
Role
alias
Source
TCMBank
Preferred
No
Name
Phaeomelanins
Role
alias
Source
itcmdb_public
Preferred
No
Name
XUMBMVFBXHLACL-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
{13,17}.0
Role
alias
Source
TCMBank
Preferred
No
Name
{2,5}.0
Role
alias
Source
TCMBank
Preferred
No
Name
{9,18}]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone
Role
alias
Source
TCMBank
Preferred
No
Name
血余;丝瓜子;王不留行;羊皮;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XUE YU;SI GUA ZI;WANG BU LIU XING;YANG PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Human Hair ;Suakwa Vegetablesponge Seed ;Cowherb;Goat Hide
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6,14-dimethyl-4,12-diazapentacyclo(8.6.1.12,5.013,17.09,18)octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone6,14-dimethyl-4,12-diazapentacyclo[8.6.1.16,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone6,14-dimethyl-4,12-diazapentacyclo[8.6.1.1^{2,5}.0^{13,17}.0^{9,18}]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone8049-97-6AKOS030232017API0003281CHEBI:89634CTK8G0775D0WQ4GEINECS 232-473-6FT-0628190GTPL5415Melanin from Sepia officinalisMelaninsPhaeomelaninsXUMBMVFBXHLACL-UHFFFAOYSA-N{13,17}.0{2,5}.0{9,18}]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone血余;丝瓜子;王不留行;羊皮;XUE YU;SI GUA ZI;WANG BU LIU XING;YANG PIHuman Hair ;Suakwa Vegetablesponge Seed ;Cowherb;Goat Hide

Cross References

Trusted external identifiers retained for this final record.

Cas
8049-97-6
Hit
C0794
Herb
HBIN034656
Npass
NPC298869
Tcmid
13652
Tcmsp
MOL013053
Sym Map
SMIT00852
Tcm Id
2784
Pub Chem
6325610
Tcmbank
TCMBANKIN029312TCMBANKIN051375
Etcm Ingredient
Melanin
Itcmdb Generated
ITX-INGREDIENT-5B0EBD2DEFEEITX-INGREDIENT-B15092B36041

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.08496
Jx
1.85889
Jy
1.9185
Bic
0.58784
Cic
1.5
Phi
2.08042
Sic
0.67284
Log D
-0.746
Sc 0
24
Sc 1
28
Sc 2
46
Type
Other ingredients
Alog P
-0.746
Chi 0
16.9113
Chi 1
11.4304
Chi 2
11.2742
In Ch I
InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3
Mol Wt
318.2880000000001
Pmi X
157.695
Cas Id
8049-97-6
Energy
41.79
Sc 3 C
14
Sc 3 P
74
Smiles
CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O
Zagreb
148
Chi 3 C
2.14347
Chi 3 P
11.4042
Chi V 0
12.7877
Chi V 1
7.47119
Chi V 2
6.22119
Kappa 1
16.1939
Kappa 2
5.26086
Kappa 3
1.85609
Mol Log P
1.326639999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
88.277
Chi 3 Ch
0
Dipole X
3e-05
Dipole Y
6e-05
Dipole Z
-0.00025
Iac Mean
1.6087
In Ch Ikey
XUMBMVFBXHLACL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.426.40036926.40036918
Suppress
0
Tcm Name
血余;丝瓜子;王不留行;羊皮;
Admet Bbb
-1.885
Chi V 3 C
0.97346
Chi V 3 P
5.0968
Es Sum D O
49.809
Es Sum T N
0
E Adj Equ
409.002
E Adj Mag
600.168
Hba Count
4
Hbd Count
2
Iac Total
54.6958
Jurs Rasa
0.50146
Jurs Rncg
0.16246
Jurs Rncs
6.47566
Jurs Rpcg
0.20059
Jurs Rpcs
1.55038
Jurs Rpsa
0.49853
Jurs Sasa
457.081
Jurs Tasa
229.208
Jurs Tpsa
227.872
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
85.907
Shadow Xz
36.6199
Shadow Yz
23.9853
Shadow Nu
3.8239
Tcm Name2
XUE YU;SI GUA ZI;WANG BU LIU XING;YANG PI
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/5267.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.00026
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.1858
Kappa 2 Am
3.78665
Kappa 3 Am
1.24162
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.196
Es Sum Dss C
2.175
Es Sum S Ch3
3.161
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
5.99
Es Sum Sss N
0
Jurs Dpsa 1
-285.597
Jurs Dpsa 3
68.1673
Jurs Fnsa 1
0.81241
Jurs Fnsa 2
-1.42594
Jurs Fnsa 3
-0.13073
Jurs Fpsa 1
0.18758
Jurs Fpsa 2
0.21889
Jurs Fpsa 3
0.01841
Jurs Pnsa 1
371.339
Jurs Pnsa 2
-651.768
Jurs Pnsa 3
-59.7497
Jurs Ppsa 1
85.7418
Jurs Ppsa 3
8.41756
Jurs Wnsa 1
169.732
Jurs Wnsa 2
-297.91
Jurs Wnsa 3
-27.3104
Jurs Wpsa 1
39.1909
Jurs Wpsa 3
3.8475
Num Pi Bonds
0
Tcm Name En
Human Hair ;Suakwa Vegetablesponge Seed ;Cowherb;Goat Hide
Admet Psa 2 D
94.823
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
0
Es Count Ss O
0
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
6
Num H Donors
2
Admet Alog P98
-0.746
Admet Ext Ppb
-4.29258
Drug Likeness
0.332
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
14
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
22
Organic Count
24
Rad Of Gyration
2.98541
Shadow Xyfrac
0.75688
Shadow Xzfrac
0.82828
Shadow Yzfrac
0.80808
Strain Energy
10.88
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
318.064
Molecular Sasa
446.59
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0024
Shadow Ylength
8.7292
Shadow Zlength
3.40028
Admet Bbb Level
3
Isomeric Smiles
CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O
Molecular Savol
399.819
Molecule Weight
318.3
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.07424
Admet Solubility
-2.293
Canonical Smiles
CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O
Herb Alias Names
8049-97-6Melanin from Sepia officinalisMelanins6,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone6,14-dimethyl-4,12-diazapentacyclo[8.6.1.1^{2,5}.0^{13,17}.0^{9,18}]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetronePhaeomelanins6,14-dimethyl-4,12-diazapentacyclo(8.6.1.1^(2,5).0^(13,17).0^(9,18))octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone6,14-dimethyl-4,12-diazapentacyclo(8.6.1.12,5.013,17.09,18)octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetroneEINECS 232-473-6
Minimized Energy
30.91
Molecular Weight
318.060
Molecular Volume
226.37
Molecular Weight
318.3 g/mol
Molecule Formula
C18H10N2O4
Num Macro Chains
0
Molecular Formula
C18H10N2O4
Molecular Formula
C18H10N2O4
Molecular Formula
C18H10N2O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
154.183
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.406
Admet Ext Hepatotoxic
0.627595
Admet Unknown Alog P98
0
Molecular Surface Area
275.85
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
6
Molecular Polar Surface Area
92.34
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
10.753
Fda Maximum Daily Dose (Fdamdd)
0.909
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3847
Admet Ext Ppb Applicability#Mdpvalue
0.614911
Molecular Fractional Polar Surface Area
0.334
Admet Ext Hepatotoxic Applicability#Md
8.06177
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010565
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.869249
Quantitative Estimate Of Drug Likeness（Qed）
0.332