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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20977
- Core Entity Id
- 26501
- Source Entity Count
- 1
- Preferred Name
- Hematoxylin
- Name En
- Pubchem Id
- 442514
- Smiles Canonical
- C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O
- Molecular Formula
- C16H14O6
- Molecular Weight
- 302.2820
- Inchikey
- WZUVPPKBWHMQCE-XJKSGUPXSA-N
- Inchi
- InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1
- Isomeric Smiles
- C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3205
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4690
- Polar Surface Area
- 110.3800
- Molecular Volume
- 226.3700
- Alogp
- 1.6910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Haematoxylin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Haematoxylin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hematoxylin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hematoxylin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
haematoxylin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
hematoxylin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hematoxylin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Hematoxylin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Hematoxylin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-haematoxylin
Role
alias
Source
itcmdb_public
Preferred
No
Name
517-28-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
517-28-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Haematoxylin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hematoxylin hydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hematoxylin hydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hematoxyline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hematoxyline
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxybrasilin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxybrasilin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxybrazilin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxybrazilin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Natural Black 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Natural Black 1
Role
alias
Source
HERB_v2
Preferred
No
Name
hematoxylin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Haematoxylin(+)-Hematoxylin(+)-haematoxylin517-28-2Hematoxylin hydrateHematoxylineHydroxybrasilinHydroxybrazilinNatural Black 1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028737HBIN028991
Npass
NPC44530
Tcm Id
10637106381141511416200793803
Pub Chem
44251491872921
Tcmbank
TCMBANKIN024764TCMBANKIN043647
Etcm Ingredient
hematoxylin
Itcmdb Generated
ITX-INGREDIENT-23802846C423
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.35195
Jx
1.9099
Jy
1.98716
Bic
0.67658
Cic
1.10747
Phi
2.74076
Sic
0.75165
Log D
1.691
Sc 0
22
Sc 1
25
Sc 2
40
Alog P
1.691
Chi 0
15.6459
Chi 1
10.4045
Chi 2
10.514
In Ch I
InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1
Mol Wt
302.282
Pmi X
146.635
Energy
53.99
Sc 3 C
13
Sc 3 P
58
Smiles
C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)OC1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O.O.O.O
Zagreb
130
37 Flag
37
Chi 3 C
2.37328
Chi 3 P
9.47815
Chi V 0
11.4453
Chi V 1
6.8529
Chi V 2
5.89342
C Count
16
Kappa 1
15.5232
Kappa 2
5.25
Kappa 3
2.25921
Mol Log P
1.3205
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
76.334
Chi 3 Ch
0
Dipole X
-0.36871
Dipole Y
-1.25741
Dipole Z
1.02435
Iac Mean
1.48068
In Ch Ikey
WZUVPPKBWHMQCE-XJKSGUPXSA-N
Is Chiral
0
Chi V 3 C
1.08019
Chi V 3 P
4.49941
Es Sum D O
0
Es Sum T N
0
E Adj Equ
344.955
E Adj Mag
505.754
Hba Count
1
Hbd Count
4
Iac Total
53.3045
Jurs Rasa
0.47261
Jurs Rncg
0.16337
Jurs Rncs
6.30171
Jurs Rpcg
0.16839
Jurs Rpcs
1.17951
Jurs Rpsa
0.52738
Jurs Sasa
448.183
Jurs Tasa
211.818
Jurs Tpsa
236.364
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
70.9166
Shadow Xz
52.6074
Shadow Yz
37.2571
Shadow Nu
2.12154
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/苏木/structure/Hematoxylin.mol2
Chi V 3 Ch
0
Dipole Mag
1.66322
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
49.819
Es Sum Ss O
5.458
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8349
Kappa 2 Am
4.3583
Kappa 3 Am
1.80384
Num Hdonors
5
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.77
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.893
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
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
-244.818
Jurs Dpsa 3
95.4538
Jurs Fnsa 1
0.77312
Jurs Fnsa 2
-1.82696
Jurs Fnsa 3
-0.19853
Jurs Fpsa 1
0.22687
Jurs Fpsa 2
0.17846
Jurs Fpsa 3
0.01445
Jurs Pnsa 1
346.5
Jurs Pnsa 2
-818.808
Jurs Pnsa 3
-88.9735
Jurs Ppsa 1
101.683
Jurs Ppsa 3
6.48025
Jurs Wnsa 1
155.296
Jurs Wnsa 2
-366.976
Jurs Wnsa 3
-39.8764
Jurs Wpsa 1
45.5724
Jurs Wpsa 3
2.90433
Num Pi Bonds
0
Admet Psa 2 D
113.007
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
5
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.208
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.511
Es Sum Sss Nh
0
Es Sum Ssss C
-1.224
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
5
Admet Alog P98
1.691
Admet Ext Ppb
-5.42056
Drug Likeness
0.469
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
2.90027
Shadow Xyfrac
0.6
Shadow Xzfrac
0.63526
Shadow Yzfrac
0.66875
Strain Energy
35.13
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
302.079
Molecular Sasa
445.434
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2548
Shadow Ylength
8.9171
Shadow Zlength
6.24772
Admet Bbb Level
4
Isomeric Smiles
C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O
Molecular Savol
395.575
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.53545
Admet Solubility
-2.533
Canonical Smiles
C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O
Herb Alias Names
HEMATOXYLIN517-28-2HydroxybrazilinHematoxylineHydroxybrasilinNatural Black 1(+)-HematoxylinHematoxylin hydrate(+)-haematoxylin
Minimized Energy
18.86
Molecular Weight
302.080
Molecular Volume
226.37
Molecular Weight
302.28 g/mol356.32 g/mol
Num Macro Chains
0
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6C16H20O9
Molecular Formula
C16H14O6
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
200.19
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.309
Admet Ext Hepatotoxic
-0.875889
Admet Unknown Alog P98
0
Molecular Surface Area
269.63
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
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
110.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.449
Admet Ext Ppb Applicability#Md
11.1499
Fda Maximum Daily Dose (Fdamdd)
0.934
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8115
Admet Ext Ppb Applicability#Mdpvalue
0.409547
Molecular Fractional Polar Surface Area
0.409
Admet Ext Hepatotoxic Applicability#Md
10.473
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.028861
Quantitative Estimate Of Drug Likeness（Qed）
0.469