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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19519
- Core Entity Id
- 24878
- Source Entity Count
- 1
- Preferred Name
- Furomollugin
- Name En
- Pubchem Id
- 10354359
- Smiles Canonical
- COC(=O)c1c(O)c2ccccc2c2occc12
- Molecular Formula
- C14H10O4
- Molecular Weight
- 242.2300
- Inchikey
- AFMYCYWCHKTNNE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O4/c1-17-14(16)11-10-6-7-18-13(10)9-5-3-2-4-8(9)12(11)15/h2-7,15H,1H3
- Isomeric Smiles
- COC(=O)C1=C(C2=CC=CC=C2C3=C1C=CO3)O
- Cas Id
- 61658-41-1
- Ob Score
- 45.7010
- Mol Logp
- 3.0782
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6660
- Polar Surface Area
- 59.6700
- Molecular Volume
- 174.5800
- Alogp
- 2.6550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Furomollugin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Furomollugin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Furomollugin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
furomollugin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
furomollugin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
茜草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Madder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
61658-41-1
Role
alias
Source
TCMBank
Preferred
No
Name
61658-41-1
Role
alias
Source
HERB_v2
Preferred
No
Name
61658-41-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AFMYCYWCHKTNNE-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948373
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948373
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948373
Role
alias
Source
HERB_v2
Preferred
No
Name
BG01539243
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL464791
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL464791
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464791
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8880
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8880
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-18204
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-18204
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL 5-HYDROXYNAPHTHO[1,2-B]FURAN-4-CARBOXYLATE
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 5-hydroxynaphtho(1,2-b)furan-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 5-hydroxynaphtho(1,2-b)furan-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-035-706-113
Role
alias
Source
TCMBank
Preferred
No
Name
Naphtho[1,2-b]furan-4-carboxylic acid,5-hydroxy-,methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
W1942
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC14492390
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 5-hydroxybenzo[g][1]benzofuran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 5-hydroxybenzo[g][1]benzofuran-4-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
Aliases
Additional names normalized into the restored final schema.
茜草Madder61658-41-1AFMYCYWCHKTNNE-UHFFFAOYSA-NAKOS032948373BG01539243CHEMBL464791FS-8880GLXC-18204METHYL 5-HYDROXYNAPHTHO[1,2-B]FURAN-4-CARBOXYLATEMethyl 5-hydroxynaphtho(1,2-b)furan-4-carboxylic acidMolPort-035-706-113Naphtho[1,2-b]furan-4-carboxylic acid,5-hydroxy-,methyl esterW1942ZINC14492390methyl 5-hydroxybenzo[g][1]benzofuran-4-carboxylate7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
61658-41-1
Herb
HBIN026882
Npass
NPC24761
Tcmid
24820
Tcmsp
MOL006165
Sym Map
SMIT02303SMIT07824
Tcm Id
167064279
Pub Chem
10354359
Tcmbank
TCMBANKIN046208
Etcm Ingredient
furomollugin
Itcmdb Generated
ITX-INGREDIENT-E09169BF67E7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23909
Jx
2.47951
Jy
2.58799
Bic
0.67021
Cic
0.93082
Phi
2.39735
Sic
0.77677
Log D
2.639
Sc 0
18
Sc 1
20
Sc 2
29
Type
Other ingredients
Alog P
2.655
Chi 0
12.6983
Chi 1
8.73638
Chi 2
7.69277
In Ch I
InChI=1S/C14H10O4/c1-17-14(16)11-10-6-7-18-13(10)9-5-3-2-4-8(9)12(11)15/h2-7,15H,1H3
Mol Wt
242.23
Pmi X
112.445
Cas Id
61658-41-1
Energy
46.55
Sc 3 C
7
Sc 3 P
43
Smiles
c1([H])c([H])c(c(O[H])c(C(OC([H])([H])[H])=O)c(c([H])c([H])o2)c23)c3c([H])c1[H]
Zagreb
98
37 Flag
37
Chi 3 C
1.08359
Chi 3 P
7.12753
Chi V 0
9.63605
Chi V 1
5.42928
Chi V 2
3.92417
C Count
14
Kappa 1
13.005
Kappa 2
5.17479
Kappa 3
2.07679
Mol Log P
3.078200000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
64.57
Chi 3 Ch
0
Dipole X
-3.36985
Dipole Y
-1.24685
Dipole Z
4e-05
Iac Mean
1.43156
In Ch Ikey
AFMYCYWCHKTNNE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.701
Suppress
0
Tcm Name
茜草
Admet Bbb
-0.276
Chi V 3 C
0.4276
Chi V 3 P
2.98769
Es Sum D O
11.765
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
3
Hbd Count
1
Iac Total
40.0837
Jurs Rasa
0.74526
Jurs Rncg
0.23859
Jurs Rncs
7.61827
Jurs Rpcg
0.41019
Jurs Rpcs
3.76479
Jurs Rpsa
0.25473
Jurs Sasa
385.981
Jurs Tasa
287.658
Jurs Tpsa
98.3236
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
67.6228
Shadow Xz
33.0647
Shadow Yz
24.7535
Shadow Nu
3.485
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/茜草/Structure/furomollugin.mol2
Chi V 3 Ch
0
Dipole Mag
3.59311
Es Sum Aa N
0
Es Sum Aa O
5.402
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.224
Es Sum Ss O
4.702
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9512
Kappa 2 Am
3.94043
Kappa 3 Am
1.47201
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.344
Es Sum Aa Nh
0
Es Sum Aaa C
2.463
Es Sum Aas C
0.061
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.579
Es Sum S Ch3
1.28
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-84.0735
Jurs Dpsa 3
45.3762
Jurs Fnsa 1
0.6089
Jurs Fnsa 2
-0.91717
Jurs Fnsa 3
-0.09236
Jurs Fpsa 1
0.39109
Jurs Fpsa 2
0.282
Jurs Fpsa 3
0.0252
Jurs Pnsa 1
235.027
Jurs Pnsa 2
-354.01
Jurs Pnsa 3
-35.6463
Jurs Ppsa 1
150.954
Jurs Ppsa 3
9.72983
Jurs Wnsa 1
90.7162
Jurs Wnsa 2
-136.641
Jurs Wnsa 3
-13.7588
Jurs Wpsa 1
58.2654
Jurs Wpsa 3
3.75553
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
59.6
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
1
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
1
Admet Alog P98
2.655
Admet Ext Ppb
-2.2291
Drug Likeness
0.666
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
15
Organic Count
18
Rad Of Gyration
2.67877
Shadow Xyfrac
0.62862
Shadow Xzfrac
0.82037
Shadow Yzfrac
0.80193
Strain Energy
29.21
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
242.058
Molecular Sasa
408.467
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8516
Shadow Ylength
9.07661
Shadow Zlength
3.40075
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
2
Isomeric Smiles
COC(=O)C1=C(C2=CC=CC=C2C3=C1C=CO3)O
Molecular Savol
365.232
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.31056
Admet Solubility
-3.84
Canonical Smiles
COC(=O)C1=C(C2=CC=CC=C2C3=C1C=CO3)O
Herb Alias Names
61658-41-1methyl 5-hydroxybenzo[g][1]benzofuran-4-carboxylatemethyl 5-hydroxybenzo(g)(1)benzofuran-4-carboxylateMethyl 5-hydroxynaphtho(1,2-b)furan-4-carboxylic acidMethyl 5-hydroxynaphtho[1,2-b]furan-4-carboxylic acidCHEMBL464791GLXC-18204AKOS032948373FS-8880
Minimized Energy
17.34
Molecular Weight
242.060
Molecular Volume
174.58
Molecular Weight
242.227
Molecule Formula
C14H10O4
Num Macro Chains
0
Molecular Formula
C14H10O4
Molecular Formula
C14H10O4
Molecular Formula
C14H10O4
Num Rotatable Bonds
1
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
101.762
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.584
Admet Ext Hepatotoxic
1.30602
Admet Unknown Alog P98
0
Molecular Surface Area
234.42
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
59.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.249
Admet Ext Ppb Applicability#Md
11.7734
Fda Maximum Daily Dose (Fdamdd)
0.117
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2286
Admet Ext Ppb Applicability#Mdpvalue
0.152069
Molecular Fractional Polar Surface Area
0.254
Admet Ext Hepatotoxic Applicability#Md
12.5532
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.5e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.666