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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4530
- Core Entity Id
- 8225
- Source Entity Count
- 1
- Preferred Name
- 3'-hydroxymelanettin
- Name En
- Pubchem Id
- 5318262
- Smiles Canonical
- COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=C(C=C3)O)O)O
- Molecular Formula
- C16H12O6
- Molecular Weight
- 300.2660
- Inchikey
- IGHVYQBBZBLNDW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O6/c1-21-15-7-14-10(5-13(15)19)9(6-16(20)22-14)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3
- Isomeric Smiles
- COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=C(C=C3)O)O)O
- Cas Id
- 200391-95-3
- Ob Score
- 30.6900
- Mol Logp
- 2.5854
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4970
- Polar Surface Area
- 96.2200
- Molecular Volume
- 219.5100
- Alogp
- 2.6350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-Hydroxymelanettin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-Hydroxymelanettin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-Hydroxymelanettin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-hydroxymelanettin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-hydroxymelanettin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
200391-95-3
Role
alias
Source
HERB_v2
Preferred
No
Name
200391-95-3
Role
alias
Source
TCMBank
Preferred
No
Name
200391-95-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
3'-hydroxymelanettin
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWLE
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2397756
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2397756
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2397756
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK0J0920
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60415737
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60415737
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60415737
Role
alias
Source
itcmdb_public
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.
200391-95-32H-1-Benzopyran-2-one, 4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-2-chromenone4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-coumarin4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxychromen-2-oneAC1NSWLECHEMBL2397756CTK0J0920DTXSID60415737降真香(降香)JIANG ZHEN XIANGOdorate Rosewood
Cross References
Trusted external identifiers retained for this final record.
Cas
200391-95-3
Herb
HBIN008723
Npass
NPC34245
Tcmid
10374
Tcmsp
MOL002958
Sym Map
SMIT01222
Pub Chem
5318262
Tcmbank
TCMBANKIN047204TCMBANKIN052660
Etcm Ingredient
3'-Hydroxymelanettin
Itcmdb Generated
ITX-INGREDIENT-A18DEA80C06CITX-INGREDIENT-EAFF609199C6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.62921
Jx
2.10871
Jy
2.20961
Bic
0.72584
Cic
0.83021
Phi
3.61229
Sic
0.81382
Log D
2.602
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
2.635
Chi 0
15.853
Chi 1
10.4904
Chi 2
9.80908
In Ch I
InChI=1S/C16H12O6/c1-21-15-7-14-10(5-13(15)19)9(6-16(20)22-14)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3
Mol Wt
300.266
Pmi X
184.137
Cas Id
200391-95-3
Energy
34.33
Sc 3 C
9
Sc 3 P
47
Smiles
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=C(C=C3)O)O)O
Zagreb
118
37 Flag
37
Chi 3 C
1.76794
Chi 3 P
8.35789
Chi V 0
11.5305
Chi V 1
6.36564
Chi V 2
4.70282
C Count
16
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.44047
Mol Log P
2.585400000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
77.546
Chi 3 Ch
0
Dipole X
0.03345
Dipole Y
-8.64697
Dipole Z
0.00064
Iac Mean
1.48365
In Ch Ikey
IGHVYQBBZBLNDW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.6930.6902198830.69022
Suppress
0
Tcm Name
降真香(降香)
Admet Bbb
-0.884
Chi V 3 C
0.58728
Chi V 3 P
3.33039
Es Sum D O
11.732
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
50.4444
Jurs Rasa
0.49596
Jurs Rncg
0.17108
Jurs Rncs
8.02907
Jurs Rpcg
0.33051
Jurs Rpcs
3.27292
Jurs Rpsa
0.50403
Jurs Sasa
472.86
Jurs Tasa
234.522
Jurs Tpsa
238.338
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
83.9507
Shadow Xz
41.0188
Shadow Yz
28.8495
Shadow Nu
4.29503
Tcm Name2
JIANG ZHEN XIANG
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/降香/3D/3'-hydroxymelanettin.mol2
Reference
716
Chi V 3 Ch
0
Dipole Mag
8.64703
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
28.916
Es Sum Ss O
10.104
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5816
Kappa 2 Am
5.45006
Kappa 3 Am
2.60172
Num Hdonors
3
Num Chains
6
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
7.009
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.719
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.25
Es Sum Dss C
-0.123
Es Sum S Ch3
1.389
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-170.952
Jurs Dpsa 3
87.657
Jurs Fnsa 1
0.68076
Jurs Fnsa 2
-1.42521
Jurs Fnsa 3
-0.16488
Jurs Fpsa 1
0.31923
Jurs Fpsa 2
0.28114
Jurs Fpsa 3
0.02049
Jurs Pnsa 1
321.906
Jurs Pnsa 2
-673.921
Jurs Pnsa 3
-77.9645
Jurs Ppsa 1
150.954
Jurs Ppsa 3
9.6925
Jurs Wnsa 1
152.217
Jurs Wnsa 2
-318.67
Jurs Wnsa 3
-36.8663
Jurs Wpsa 1
71.3801
Jurs Wpsa 3
4.58319
Num Pi Bonds
0
Tcm Name En
Odorate Rosewood
Admet Psa 2 D
97.607
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
3
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
6
Num H Donors
3
Admet Alog P98
2.636
Admet Ext Ppb
-0.963774
Drug Likeness
0.497
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.05336
Shadow Xyfrac
0.54258
Shadow Xzfrac
0.82582
Shadow Yzfrac
0.80083
Strain Energy
34.22
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
300.063
Molecular Sasa
469.597
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.606
Shadow Ylength
10.5933
Shadow Zlength
3.40066
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=C(C=C3)O)O)O
Molecular Savol
419.58
Molecule Weight
300.28
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.86388
Admet Solubility
-3.43
Canonical Smiles
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=C(C=C3)O)O)O
Herb Alias Names
200391-95-32H-1-Benzopyran-2-one, 4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-CHEMBL2397756DTXSID60415737
Minimized Energy
0.11
Molecular Weight
300.060
Molecular Volume
219.51
Molecular Weight
300.26
Molecule Formula
C16H12O6
Num Macro Chains
0
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.557
Admet Ext Hepatotoxic
1.19094
Admet Unknown Alog P98
0
Molecular Surface Area
281.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
12.4477
Fda Maximum Daily Dose (Fdamdd)
0.815
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7413
Admet Ext Ppb Applicability#Mdpvalue
0.03097
Molecular Fractional Polar Surface Area
0.341
Admet Ext Hepatotoxic Applicability#Md
9.47918
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005107
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.239409
Quantitative Estimate Of Drug Likeness（Qed）
0.497