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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32116
- Core Entity Id
- 38885
- Source Entity Count
- 1
- Preferred Name
- Rubiadin
- Name En
- Pubchem Id
- 124062
- Smiles Canonical
- CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
- Molecular Formula
- C15H10O4
- Molecular Weight
- 254.2410
- Inchikey
- IRZTUXPRIUZXMP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3
- Isomeric Smiles
- CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
- Cas Id
- Ob Score
- 25.0179
- Mol Logp
- 2.1816
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6440
- Polar Surface Area
- 74.5900
- Molecular Volume
- 184.1900
- Alogp
- 2.8100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rubiadin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rubiadin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rubiadin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rubiadin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1, 3-dihydroxy-2-methyl anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-dihydroxy-2-methyl-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-dihydroxy-2-methyl-anthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-dihydroxy-2-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-2-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxy-2-methylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxy-2-methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
117-02-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
117-02-2
Role
alias
Source
HERB_v2
Preferred
No
Name
117-02-2
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-2427
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 1,3-dihydroxy-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 1,3-dihydroxy-2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 1,3-dihydroxy-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
A1-06841
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3XTD
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6JWT
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-098142
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-48018
Role
alias
Source
TCMBank
Preferred
No
Name
AK111254
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015914028
Role
alias
Source
TCMBank
Preferred
No
Name
C10402
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4533
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4533
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4533
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69533
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69533
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69533
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL251251
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8D7770
Role
alias
Source
TCMBank
Preferred
No
Name
CY0UH3X06R
Role
alias
Source
HERB_v2
Preferred
No
Name
CY0UH3X06R
Role
alias
Source
TCMBank
Preferred
No
Name
CY0UH3X06R
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-025540
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90151651
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0687288
Role
alias
Source
TCMBank
Preferred
No
Name
I14-45158
Role
alias
Source
TCMBank
Preferred
No
Name
KB-216455
Role
alias
Source
TCMBank
Preferred
No
Name
KSC937O7B
Role
alias
Source
TCMBank
Preferred
No
Name
LS-188104
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1867080462
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-824-764
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00386035-01!1,3-dihydroxy-2-methylanthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
NP-012908
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100965
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-032746
Role
alias
Source
TCMBank
Preferred
No
Name
Rubiadin
Role
alias
Source
TCMBank
Preferred
No
Name
Rubiadin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Rubiadine
Role
alias
Source
TCMBank
Preferred
No
Name
Rubiadine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rubiadine
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1426928
Role
alias
Source
TCMBank
Preferred
No
Name
ST24036800
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-CY0UH3X06R
Role
alias
Source
TCMBank
Preferred
No
Name
W1217
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4098705
Role
alias
Source
TCMBank
Preferred
No
Name
羊角藤; 土连翘; 巴戟天; 广金茜草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG JIAO TENG; TU LIAN QIAO; GUANG JING QIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Indianmulberry; Tall Hymenodictyon; Morinda officinalis; Wallich Madder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1, 3-dihydroxy-2-methyl anthraquinone1,3-dihydroxy-2-methyl-9,10-anthraquinone1,3-dihydroxy-2-methyl-anthracene-9,10-dione1,3-dihydroxy-2-methylanthracene-9,10-dione1,3-dihydroxy-2-methylanthraquinone117-02-24CN-24279,10-Anthracenedione, 1,3-dihydroxy-2-methyl-A1-06841AC1L3XTDAC1Q6JWTAIDS-098142AJ-48018AK111254AKOS015914028C10402CCRIS 4533CHEBI:69533CHEMBL251251CTK8D7770CY0UH3X06RDB-025540DTXSID90151651FT-0687288I14-45158KB-216455KSC937O7BLS-188104MCULE-1867080462MolPort-003-824-764NCGC00386035-01!1,3-dihydroxy-2-methylanthracene-9,10-dioneNP-012908Q-100965RTR-032746Rubiadin, analytical standardRubiadineSCHEMBL1426928ST24036800UNII-CY0UH3X06RW1217ZINC4098705羊角藤; 土连翘; 巴戟天; 广金茜草YANG JIAO TENG; TU LIAN QIAO; GUANG JING QIAN CAOCommon Indianmulberry; Tall Hymenodictyon; Morinda officinalis; Wallich Madder
Cross References
Trusted external identifiers retained for this final record.
Cas
117-02-2
Herb
HBIN042542
Npass
NPC53206
Tcmid
18983
Tcmsp
MOL006158
Sym Map
SMIT01600SMIT07818
Tcm Id
10692047420475204762047720478
Pub Chem
124062
Tcmbank
TCMBANKIN026617TCMBANKIN053610
Itcmdb Generated
ITX-INGREDIENT-72BBE66B1B07
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.22109
Jx
2.34293
Jy
2.41305
Bic
0.66305
Cic
1.02683
Phi
2.38287
Sic
0.75827
Log D
2.319
Sc 0
19
Sc 1
21
Sc 2
32
Alog P
2.81
Chi 0
13.7317
Chi 1
9.01974
Chi 2
8.50282
In Ch I
InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3
Mol Wt
254.241
Pmi X
97.1796
Energy
25.04
Sc 3 C
9
Sc 3 P
47
Smiles
CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
Zagreb
106
37 Flag
37
Chi 3 C
1.52486
Chi 3 P
7.98039
Chi V 0
10.0977
Chi V 1
5.76016
Chi V 2
4.49569
C Count
15
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.08601
Mol Log P
2.18162
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.58
Chi 3 Ch
0
Dipole X
1.89085
Dipole Y
2.18895
Dipole Z
-0.00043
Iac Mean
1.41582
In Ch Ikey
IRZTUXPRIUZXMP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.01785091
Suppress
1
Tcm Name
羊角藤; 土连翘; 巴戟天; 广金茜草
Admet Bbb
-0.492
Chi V 3 C
0.62651
Chi V 3 P
3.41461
Es Sum D O
24.638
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
2
Hbd Count
2
Iac Total
41.0588
Jurs Rasa
0.63739
Jurs Rncg
0.2289
Jurs Rncs
10.4484
Jurs Rpcg
0.26667
Jurs Rpcs
2.12552
Jurs Rpsa
0.3626
Jurs Sasa
401.281
Jurs Tasa
255.776
Jurs Tpsa
145.504
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
71.0792
Shadow Xz
34.3877
Shadow Yz
22.1076
Shadow Nu
3.58116
Tcm Name2
YANG JIAO TENG; TU LIAN QIAO; GUANG JING QIAN CAO
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/7396.mol2
Reference
6, 4369
Chi V 3 Ch
0
Dipole Mag
2.89255
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
19.689
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7715
Kappa 2 Am
3.8461
Kappa 3 Am
1.47477
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
2
Es Count T N
0
Es Sum Aa Ch
7.689
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.255
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.763
Es Sum S Ch3
1.489
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-288.246
Jurs Dpsa 3
61.9145
Jurs Fnsa 1
0.85915
Jurs Fnsa 2
-1.35315
Jurs Fnsa 3
-0.14149
Jurs Fpsa 1
0.14084
Jurs Fpsa 2
0.10386
Jurs Fpsa 3
0.0128
Jurs Pnsa 1
344.764
Jurs Pnsa 2
-542.989
Jurs Pnsa 3
-56.7759
Jurs Ppsa 1
56.5171
Jurs Ppsa 3
5.13862
Jurs Wnsa 1
138.347
Jurs Wnsa 2
-217.891
Jurs Wnsa 3
-22.7831
Jurs Wpsa 1
22.6792
Jurs Wpsa 3
2.06203
Num Pi Bonds
0
Tcm Name En
Common Indianmulberry; Tall Hymenodictyon; Morinda officinalis; Wallich Madder
Admet Psa 2 D
76.232
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
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
4
Num H Donors
2
Admet Alog P98
2.81
Admet Ext Ppb
0.607163
Drug Likeness
0.644
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
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.90292
Shadow Xyfrac
0.69828
Shadow Xzfrac
0.8306
Shadow Yzfrac
0.77777
Strain Energy
28.55
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
254.058
Molecular Sasa
411.108
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1763
Shadow Ylength
8.35975
Shadow Zlength
3.4001
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
Molecular Savol
368.777
Molecule Weight
254.25
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.02746
Admet Solubility
-3.59
Canonical Smiles
CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
Herb Alias Names
117-02-21,3-dihydroxy-2-methylanthracene-9,10-dione9,10-Anthracenedione, 1,3-dihydroxy-2-methyl-Rubiadine1,3-dihydroxy-2-methylanthraquinoneCCRIS 4533CHEBI:69533CY0UH3X06R1,3-dihydroxy-2-methyl-anthracene-9,10-dione
Minimized Energy
-3.51
Molecular Volume
184.19
Molecular Weight
254.24 g/mol
Molecule Formula
C15H10O4
Num Macro Chains
0
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1600.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.687
Admet Ext Hepatotoxic
3.3351
Admet Unknown Alog P98
0
Molecular Surface Area
239.26
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
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.343
Admet Ext Ppb Applicability#Md
9.22277
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7041
Admet Ext Ppb Applicability#Mdpvalue
0.991789
Molecular Fractional Polar Surface Area
0.311
Admet Ext Hepatotoxic Applicability#Md
10.2617
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000055
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.049386