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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32155
- Core Entity Id
- 38930
- Source Entity Count
- 1
- Preferred Name
- Rubilactone
- Name En
- Pubchem Id
- 132415
- Smiles Canonical
- COC(=O)c1c(O)c2ccccc2c2oc(=O)ccc12
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- DYHKKGMKQBRCCG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c1-19-15(18)12-10-6-7-11(16)20-14(10)9-5-3-2-4-8(9)13(12)17/h2-7,17H,1H3
- Isomeric Smiles
- COC(=O)C1=C(C2=CC=CC=C2C3=C1C=CC(=O)O3)O
- Cas Id
- 142182-54-5
- Ob Score
- 21.2266
- Mol Logp
- 2.4384
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4170
- Polar Surface Area
- 72.8300
- Molecular Volume
- 194.1300
- Alogp
- 2.4210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rubilactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rubilactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rubilactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rubilactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
rubilactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茜草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Madder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
142182-54-5
Role
alias
Source
TCMBank
Preferred
No
Name
142182-54-5
Role
alias
Source
HERB_v2
Preferred
No
Name
142182-54-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Naphtho(1,2-b)pyran-5-carboxylic acid, 6-hydroxy-2-oxo-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Naphtho(1,2-b)pyran-5-carboxylic acid, 6-hydroxy-2-oxo-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Naphtho(1,2-b)pyran-5-carboxylic acid, 6-hydroxy-2-oxo-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-Carbomethoxy-4'-hydroxynaphtho(1',2'-2,3)pyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-Carbomethoxy-4'-hydroxynaphtho(1',2'-2,3)pyran-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3'-Carbomethoxy-4'-hydroxynaphtho(1',2'-2,3)pyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxy-2-keto-benzo[h]chromene-5-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-2-oxo-5-benzo[h]chromenecarboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L30XS
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040753857
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040753857
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502634
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL502634
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502634
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID3084457
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID3084457
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80161966
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80161966
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80161966
Role
alias
Source
TCMBank
Preferred
No
Name
Rubilactone
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL16453602
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16453602
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16453602
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 6-hydroxy-2-oxo-benzo[h]chromene-5-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 6-hydroxy-2-oxobenzo[h]chromene-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 6-hydroxy-2-oxobenzo[h]chromene-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.化瘀止血药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
stasis-resolving hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
茜草根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN CAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
India Madder Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茜草Madder142182-54-52H-Naphtho(1,2-b)pyran-5-carboxylic acid, 6-hydroxy-2-oxo-, methyl ester3'-Carbomethoxy-4'-hydroxynaphtho(1',2'-2,3)pyran-6-one6-hydroxy-2-keto-benzo[h]chromene-5-carboxylic acid methyl ester6-hydroxy-2-oxo-5-benzo[h]chromenecarboxylic acid methyl esterAC1L30XSAKOS040753857CHEMBL502634DTXCID3084457DTXSID80161966SCHEMBL16453602methyl 6-hydroxy-2-oxo-benzo[h]chromene-5-carboxylatemethyl 6-hydroxy-2-oxobenzo[h]chromene-5-carboxylate7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal茜草根QIAN CAO GENIndia Madder Root
Cross References
Trusted external identifiers retained for this final record.
Cas
142182-54-5
Herb
HBIN042583
Npass
NPC235948
Tcmid
19016
Tcmsp
MOL006172
Sym Map
SMIT01602SMIT07831
Tcm Id
1063
Pub Chem
132415
Tcmbank
TCMBANKIN039594TCMBANKIN057133
Etcm Ingredient
Rubilactone
Itcmdb Generated
ITX-INGREDIENT-D8A3F1D6F7C1ITX-INGREDIENT-7AA08D79B7EA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82192
Jx
2.38417
Jy
2.49404
Bic
0.77512
Cic
0.5
Phi
2.94482
Sic
0.88431
Log D
2.421
Sc 0
20
Sc 1
22
Sc 2
32
Alog P
2.421
Chi 0
14.2757
Chi 1
9.63022
Chi 2
8.68009
In Ch I
InChI=1S/C15H10O5/c1-19-15(18)12-10-6-7-11(16)20-14(10)9-5-3-2-4-8(9)13(12)17/h2-7,17H,1H3
Mol Wt
270.24
Pmi X
193.869
Cas Id
142182-54-5
Energy
29.85
Sc 3 C
8
Sc 3 P
46
Smiles
c1([H])c([H])c(c(O[H])c(C(OC([H])([H])[H])=O)c(C([H])=C([H])C(=O)O2)c23)c3c([H])c1[H]
Zagreb
108
37 Flag
37
Chi 3 C
1.37226
Chi 3 P
7.71994
Chi V 0
10.5443
Chi V 1
5.89051
Chi V 2
4.258
C Count
15
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
2.60302
Mol Log P
2.438400000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.295
Chi 3 Ch
0
Dipole X
-4.5912
Dipole Y
0.69636
Dipole Z
0.00042
Iac Mean
1.45914
In Ch Ikey
DYHKKGMKQBRCCG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.22657869
Suppress
1
Tcm Name
茜草
Admet Bbb
-0.565
Chi V 3 C
0.47571
Chi V 3 P
3.15583
Es Sum D O
23.292
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
4
Hbd Count
1
Iac Total
43.7744
Jurs Rasa
0.64294
Jurs Rncg
0.20639
Jurs Rncs
6.50148
Jurs Rpcg
0.30198
Jurs Rpcs
2.69868
Jurs Rpsa
0.35705
Jurs Sasa
416.981
Jurs Tasa
268.094
Jurs Tpsa
148.887
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.4241
Shadow Xz
32.4141
Shadow Yz
28.67
Shadow Nu
3.39572
Tcm Name2
QIAN CAO GEN
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/茜草/Structure/rubilactone.mol2
Reference
226
Chi V 3 Ch
0
Dipole Mag
4.6437
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
10.297
Es Sum Ss O
9.876
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.6816
Kappa 2 Am
4.64425
Kappa 3 Am
1.88603
Num Hdonors
1
Num Chains
4
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
6.826
Es Sum Aa Nh
0
Es Sum Aaa C
0.986
Es Sum Aas C
0.4
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.641
Es Sum Dss C
-1.212
Es Sum S Ch3
1.224
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-113.141
Jurs Dpsa 3
56.2169
Jurs Fnsa 1
0.63566
Jurs Fnsa 2
-1.10689
Jurs Fnsa 3
-0.1086
Jurs Fpsa 1
0.36433
Jurs Fpsa 2
0.35684
Jurs Fpsa 3
0.02621
Jurs Pnsa 1
265.061
Jurs Pnsa 2
-461.549
Jurs Pnsa 3
-45.2838
Jurs Ppsa 1
151.92
Jurs Ppsa 3
10.9332
Jurs Wnsa 1
110.526
Jurs Wnsa 2
-192.457
Jurs Wnsa 3
-18.8825
Jurs Wpsa 1
63.3478
Jurs Wpsa 3
4.55892
Num Pi Bonds
0
Tcm Name En
Madder
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
Admet Psa 2 D
73.277
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
1
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
5
Num H Donors
1
Admet Alog P98
2.421
Admet Ext Ppb
-1.32685
Drug Likeness
0.417
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
2.87449
Shadow Xyfrac
0.62234
Shadow Xzfrac
0.82567
Shadow Yzfrac
0.8141
Strain Energy
31.54
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
434.965
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.546
Shadow Ylength
10.3574
Shadow Zlength
3.40014
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
COC(=O)C1=C(C2=CC=CC=C2C3=C1C=CC(=O)O3)O
Molecular Savol
390.589
Molecule Weight
270.241|270.25
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.39224
Admet Solubility
-3.67
Canonical Smiles
COC(=O)C1=C(C2=CC=CC=C2C3=C1C=CC(=O)O3)O
Herb Alias Names
142182-54-5methyl 6-hydroxy-2-oxobenzo[h]chromene-5-carboxylate3'-Carbomethoxy-4'-hydroxynaphtho(1',2'-2,3)pyran-6-oneDTXSID801619662H-Naphtho(1,2-b)pyran-5-carboxylic acid, 6-hydroxy-2-oxo-, methyl esterCHEMBL502634DTXCID3084457SCHEMBL16453602AKOS040753857
Minimized Energy
-1.69
Molecular Weight
270.050
Molecular Volume
194.13
Molecular Weight
270.237
Molecule Formula
C15H10O5
Num Macro Chains
0
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1602.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
117.893
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.18
Admet Ext Hepatotoxic
0.003141
Admet Unknown Alog P98
0
Molecular Surface Area
253.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
72.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.271
Admet Ext Ppb Applicability#Md
13.2102
Fda Maximum Daily Dose (Fdamdd)
0.172
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4851
Admet Ext Ppb Applicability#Mdpvalue
0.002666
Molecular Fractional Polar Surface Area
0.287
Admet Ext Hepatotoxic Applicability#Md
12.9698
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
2e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.417