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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27932
- Core Entity Id
- 34231
- Source Entity Count
- 1
- Preferred Name
- Norobtusifolin
- Name En
- Pubchem Id
- 442759
- Smiles Canonical
- Cc1cc2c(c(O)c1O)C(=O)c1c(O)cccc1C2=O
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- CQNVSNFEXPKHGW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=CC=C3O
- Cas Id
- Ob Score
- Mol Logp
- 1.8872
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5420
- Polar Surface Area
- 94.8300
- Molecular Volume
- 195.5000
- Alogp
- 2.5680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Norobtusifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Norobtusifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Norobtusifolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norobtusifolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Norobtusifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
铁仔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
African Myrsine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,8-Trihydroxy-3-methyl-9,10-anthracenedione, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,8-Trihydroxy-3-methyl-9,10-anthracenedione, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,8-Trihydroxy-3-methylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,8-Trihydroxy-3-methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,8-trihydroxy-3-methyl-9,10-anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,8-trihydroxy-3-methyl-9,10-anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,8-trihydroxy-3-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,8-trihydroxy-3-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxychrysophanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxychrysophanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
58322-78-4
Role
alias
Source
HERB_v2
Preferred
No
Name
58322-78-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 1,2,8-trihydroxy-3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 1,2,8-trihydroxy-3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7635
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7635
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70207049
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70207049
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxychrysophanol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
铁仔TIE ZIAfrican Myrsine1,2,8-Trihydroxy-3-methyl-9,10-anthracenedione, 9CI1,2,8-Trihydroxy-3-methylanthraquinone1,2,8-trihydroxy-3-methyl-9,10-anthraquinone1,2,8-trihydroxy-3-methylanthracene-9,10-dione2-Hydroxychrysophanol58322-78-49,10-Anthracenedione, 1,2,8-trihydroxy-3-methyl-CHEBI:7635DTXSID70207049
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037368HBIN005789
Npass
NPC416
Tcmid
15773
Sym Map
SMIT16921
Tcm Id
19396
Pub Chem
442759
Tcmbank
TCMBANKIN056796TCMBANKIN059938
Etcm Ingredient
Norobtusifolin
Itcmdb Generated
ITX-INGREDIENT-4047717A663DITX-INGREDIENT-B655BC5781A9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.22192
Jx
2.35514
Jy
2.43761
Bic
0.65661
Cic
1.09999
Phi
2.58452
Sic
0.74548
Log D
2.064
Sc 0
20
Sc 1
22
Sc 2
34
Type
Other ingredients
Alog P
2.568
Chi 0
14.6019
Chi 1
9.43042
Chi 2
9.04004
In Ch I
InChI=1S/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3
Mol Wt
270.24
Pmi X
113.862
Energy
25.72
Sc 3 C
10
Sc 3 P
50
Smiles
c1([H])c([H])c2c(C(=O)c(c(O[H])c(O[H])c(C([H])([H])[H])c3[H])c3C2=O)c(O[H])c1[H]
Zagreb
112
Chi 3 C
1.73559
Chi 3 P
8.38568
Chi V 0
10.4675
Chi V 1
5.90043
Chi V 2
4.67118
Kappa 1
14.9174
Kappa 2
5.32525
Kappa 3
2.2032
Mol Log P
1.88722
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.274
Chi 3 Ch
0
Dipole X
3.8981
Dipole Y
-2.8664
Dipole Z
-0.00028
Iac Mean
1.45914
In Ch Ikey
CQNVSNFEXPKHGW-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
铁仔
Admet Bbb
-0.896
Chi V 3 C
0.69209
Chi V 3 P
3.45064
Es Sum D O
24.74
Es Sum T N
0
E Adj Equ
283.399
E Adj Mag
413.947
Hba Count
2
Hbd Count
3
Iac Total
43.7744
Jurs Rasa
0.57267
Jurs Rncg
0.19034
Jurs Rncs
7.42382
Jurs Rpcg
0.22182
Jurs Rpcs
1.60733
Jurs Rpsa
0.42732
Jurs Sasa
411.208
Jurs Tasa
235.488
Jurs Tpsa
175.72
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.0834
Shadow Xz
34.051
Shadow Yz
22.6116
Shadow Nu
3.5615
Tcm Name2
TIE ZI
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/6385.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.83853
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
29.399
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.6816
Kappa 2 Am
4.07602
Kappa 3 Am
1.58273
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
2
Es Count T N
0
Es Sum Aa Ch
5.562
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.406
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.149
Es Sum S Ch3
1.518
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-294.309
Jurs Dpsa 3
72.6187
Jurs Fnsa 1
0.85785
Jurs Fnsa 2
-1.623
Jurs Fnsa 3
-0.16135
Jurs Fpsa 1
0.14214
Jurs Fpsa 2
0.12775
Jurs Fpsa 3
0.01525
Jurs Pnsa 1
352.758
Jurs Pnsa 2
-667.39
Jurs Pnsa 3
-66.3477
Jurs Ppsa 1
58.4493
Jurs Ppsa 3
6.27095
Jurs Wnsa 1
145.057
Jurs Wnsa 2
-274.436
Jurs Wnsa 3
-27.2827
Jurs Wpsa 1
24.0348
Jurs Wpsa 3
2.57866
Num Pi Bonds
0
Tcm Name En
African Myrsine
Admet Psa 2 D
97.048
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
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
5
Num H Donors
3
Admet Alog P98
2.568
Admet Ext Ppb
-5.21426
Drug Likeness
0.542
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
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
10
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.9193
Shadow Xyfrac
0.71788
Shadow Xzfrac
0.82695
Shadow Yzfrac
0.78036
Strain Energy
29.24
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
270.053
Molecular Sasa
420.743
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1099
Shadow Ylength
8.52175
Shadow Zlength
3.40021
Admet Bbb Level
3
Isomeric Smiles
CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=CC=C3O
Molecular Savol
377.91
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.77977
Admet Solubility
-3.303
Canonical Smiles
CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=CC=C3O
Herb Alias Names
2-Hydroxychrysophanol58322-78-41,2,8-trihydroxy-3-methylanthracene-9,10-dione1,2,8-Trihydroxy-3-methylanthraquinoneCHEBI:7635DTXSID702070491,2,8-trihydroxy-3-methyl-9,10-anthraquinone9,10-Anthracenedione, 1,2,8-trihydroxy-3-methyl-1,2,8-Trihydroxy-3-methyl-9,10-anthracenedione, 9CI
Minimized Energy
-3.52
Molecular Weight
270.050
Molecular Volume
195.5
Molecular Weight
270.237
Num Macro Chains
0
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Num Rotatable Bonds
0
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
1
Num Rotatable Bonds
0
Molecular Polar Sasa
176.834
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.17
Admet Ext Hepatotoxic
7.03781
Admet Unknown Alog P98
0
Molecular Surface Area
250.56
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
94.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.42
Admet Ext Ppb Applicability#Md
10.0326
Fda Maximum Daily Dose (Fdamdd)
0.914
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.708
Admet Ext Ppb Applicability#Mdpvalue
0.896799
Molecular Fractional Polar Surface Area
0.378
Admet Ext Hepatotoxic Applicability#Md
10.235
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005474
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.052678
Quantitative Estimate Of Drug Likeness（Qed）
0.503