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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26557
- Core Entity Id
- 32708
- Source Entity Count
- 1
- Preferred Name
- Mollugin
- Name En
- Pubchem Id
- 124219
- Smiles Canonical
- COC(=O)c1c2c(c3ccccc3c1O)OC(C)(C)C=C2
- Molecular Formula
- C17H16O4
- Molecular Weight
- 284.3110
- Inchikey
- VLGATXOTCNBWIT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
- Cas Id
- 55481-88-4
- Ob Score
- 42.3419
- Mol Logp
- 3.5162
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8140
- Polar Surface Area
- 55.7600
- Molecular Volume
- 231.8600
- Alogp
- 3.1390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mollugin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mollugin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mollugin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mollugin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
mollugin
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
2H-Naphtho(1,2-b)pyran-5-carboxylic acid, 6-hydroxy-2,2-dimethyl-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Naphtho(1,2-b)pyran-5-carboxylic acid, 6-hydroxy-2,2-dimethyl-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
55481-88-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
55481-88-4
Role
alias
Source
HERB_v2
Preferred
No
Name
C17H16O4
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17H16O4
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6432
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6432
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:141063
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:141063
Role
alias
Source
HERB_v2
Preferred
No
Name
M98N6A8Z2F
Role
alias
Source
itcmdb_public
Preferred
No
Name
M98N6A8Z2F
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 6-hydroxy-2,2-dimethyl-2H-benzo[h]chromene-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 6-hydroxy-2,2-dimethyl-2H-benzo[h]chromene-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubimaillin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubimaillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
Role
alias
Source
HERB_v2
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
rubimaillin;Mollugin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大叶茜草;茜草根;粟猪殃殃;大叶茜草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE QIAN CAO;QIAN CAO GEN;SU ZHU YANG YANG;DA YE QIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smoothstalk Madder;India Madder Root;Hedge Bedstraw;Smoothstalk Madder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茜草Madder2H-Naphtho(1,2-b)pyran-5-carboxylic acid, 6-hydroxy-2,2-dimethyl-, methyl ester55481-88-4C17H16O4CCRIS 6432CHEBI:141063M98N6A8Z2FMethyl 6-hydroxy-2,2-dimethyl-2H-benzo[h]chromene-5-carboxylateRubimaillinmethyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinalrubimaillin;Mollugin大叶茜草;茜草根;粟猪殃殃;大叶茜草DA YE QIAN CAO;QIAN CAO GEN;SU ZHU YANG YANG;DA YE QIAN CAOSmoothstalk Madder;India Madder Root;Hedge Bedstraw;Smoothstalk Madder
Cross References
Trusted external identifiers retained for this final record.
Cas
55481-88-4
Herb
HBIN035635HBIN042584
Npass
NPC60389
Tcmid
1489323374
Tcmsp
MOL005638
Sym Map
SMIT07364SMIT18348
Tcm Id
10622586
Pub Chem
124219
Tcmbank
TCMBANKIN003138TCMBANKIN059494TCMBANKIN054293
Etcm Ingredient
Mollugin
Itcmdb Generated
ITX-INGREDIENT-0AC56C702DEEITX-INGREDIENT-D4DE283DFA03ITX-INGREDIENT-0A09821FEBEA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78494
Jx
2.36469
Jy
2.45754
Bic
0.76762
Cic
0.60737
Phi
3.16954
Sic
0.86171
Log D
3.139
Sc 0
21
Sc 1
23
Sc 2
35
Type
Other ingredients
Alog P
3.139
Chi 0
15.1983
Chi 1
9.94348
Chi 2
9.66888
In Ch I
InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3
Mol Wt
284.311
Pmi X
218.634
Cas Id
55481-88-4
Energy
37.14
Sc 3 C
11
Sc 3 P
48
Smiles
c1([H])c([H])c(c(O[H])c(C(OC([H])([H])[H])=O)c(C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])O2)c23)c3c([H])c1[H]
Zagreb
116
37 Flag
37
Chi 3 C
2.2907
Chi 3 P
7.99535
Chi V 0
12.136
Chi V 1
6.68638
Chi V 2
5.54241
C Count
17
Kappa 1
15.879
Kappa 2
5.89387
Kappa 3
2.8125
Mol Log P
3.516200000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
80.122
Chi 3 Ch
0
Dipole X
-2.94526
Dipole Y
-1.74167
Dipole Z
0.08939
Iac Mean
1.38548
In Ch Ikey
VLGATXOTCNBWIT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.3418666442.342
Suppress
0
Tcm Name
茜草
Admet Bbb
-0.07
Chi V 3 C
1.1561
Chi V 3 P
3.58358
Es Sum D O
12.039
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
3
Hbd Count
1
Iac Total
51.2629
Jurs Rasa
0.82087
Jurs Rncg
0.21586
Jurs Rncs
6.75367
Jurs Rpcg
0.39246
Jurs Rpcs
3.79158
Jurs Rpsa
0.17912
Jurs Sasa
447.525
Jurs Tasa
367.361
Jurs Tpsa
80.1632
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
75.4835
Shadow Xz
40.0806
Shadow Yz
37.0226
Shadow Nu
1.96267
Tcm Name2
DA YE QIAN CAO;QIAN CAO GEN;SU ZHU YANG YANG;DA YE QIAN CAO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/茜草/Structure/mollugin.mol2
Reference
22, 1363, 5038
Chi V 3 Ch
0
Dipole Mag
3.42284
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
10.446
Es Sum Ss O
10.812
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9496
Kappa 2 Am
4.77148
Kappa 3 Am
2.1747
Num Hdonors
1
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
1
Es Count T N
0
Es Sum Aa Ch
7.295
Es Sum Aa Nh
0
Es Sum Aaa C
1.345
Es Sum Aas C
1.204
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.659
Es Sum Dss C
-0.581
Es Sum S Ch3
5.165
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-232.083
Jurs Dpsa 3
42.248
Jurs Fnsa 1
0.75929
Jurs Fnsa 2
-1.26413
Jurs Fnsa 3
-0.07724
Jurs Fpsa 1
0.2407
Jurs Fpsa 2
0.1814
Jurs Fpsa 3
0.01716
Jurs Pnsa 1
339.804
Jurs Pnsa 2
-565.728
Jurs Pnsa 3
-34.5666
Jurs Ppsa 1
107.721
Jurs Ppsa 3
7.68142
Jurs Wnsa 1
152.071
Jurs Wnsa 2
-253.177
Jurs Wnsa 3
-15.4694
Jurs Wpsa 1
48.2077
Jurs Wpsa 3
3.43762
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
55.976
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
-0.473
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.139
Admet Ext Ppb
1.4021
Drug Likeness
0.814
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
1
Es Count S Ch3
3
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
16
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.81181
Shadow Xyfrac
0.6366
Shadow Xzfrac
0.5977
Shadow Yzfrac
0.61282
Strain Energy
29.82
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
284.105
Molecular Sasa
462.3
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4723
Shadow Ylength
10.3355
Shadow Zlength
5.84521
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
Molecular Savol
409.104
Molecule Weight
284.33
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.39802
Admet Solubility
-4.383
Canonical Smiles
CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
Herb Alias Names
55481-88-4RubimaillinMethyl 6-hydroxy-2,2-dimethyl-2H-benzo[h]chromene-5-carboxylateCCRIS 6432C17H16O4methyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate2H-Naphtho(1,2-b)pyran-5-carboxylic acid, 6-hydroxy-2,2-dimethyl-, methyl esterM98N6A8Z2FCHEBI:141063
Minimized Energy
7.32
Molecular Weight
284.100
Molecular Volume
231.86
Molecular Weight
284.307
Num Macro Chains
0
Molecular Formula
C17H16O4
Molecular Formula
C17H16O4
Molecular Formula
C17H16O4
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.232
Admet Ext Hepatotoxic
-1.80571
Admet Unknown Alog P98
0
Molecular Surface Area
292.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.196
Admet Ext Ppb Applicability#Md
13.8815
Fda Maximum Daily Dose (Fdamdd)
0.426
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.1133
Admet Ext Ppb Applicability#Mdpvalue
0.000177
Molecular Fractional Polar Surface Area
0.19
Admet Ext Hepatotoxic Applicability#Md
13.16
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.814