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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33968
- Core Entity Id
- 40953
- Source Entity Count
- 1
- Preferred Name
- Stevein
- Name En
- Pubchem Id
- 5321501
- Smiles Canonical
- COc1cc2oc(=O)cc(-c3cccc(O)c3)c2cc1O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- MYVNFPJTNYAPDH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-3-2-4-10(17)5-9/h2-8,17-18H,1H3
- Isomeric Smiles
- COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=CC=C3)O)O
- Cas Id
- 36286-69-8
- Ob Score
- 36.5368
- Mol Logp
- 2.8798
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7070
- Polar Surface Area
- 75.9800
- Molecular Volume
- 208.2000
- Alogp
- 2.8770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stevein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stevein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stevein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stevein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stevein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
降真香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 6-hydroxy-4-(3-hydroxyphenyl)-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 6-hydroxy-4-(3-hydroxyphenyl)-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
36286-69-8
Role
alias
Source
HERB_v2
Preferred
No
Name
36286-69-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3-Hydroxyphenyl)-7-methoxy-6-oxidanyl-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(3-Hydroxyphenyl)-7-methoxy-6-oxidanyl-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-4-(3-hydroxyphenyl)-7-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxy-4-(3-hydroxyphenyl)-7-methoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-4-(3-hydroxyphenyl)-7-methoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-4-(3-hydroxyphenyl)-7-methoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174712
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174712
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601341661
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601341661
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12100009
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12100009
Role
alias
Source
itcmdb_public
Preferred
No
Name
PA57GT5EEH
Role
alias
Source
itcmdb_public
Preferred
No
Name
PA57GT5EEH
Role
alias
Source
HERB_v2
Preferred
No
Name
Stevenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stevenin
Role
alias
Source
HERB_v2
Preferred
No
Name
降香;海藻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sargassum pallidum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dalbergia;Sargassum pallidum
Role
TCM_name_en
Source
TCMBank
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
6-hydroxy-4-(3-hydroxyphenyl)-7-methoxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-4-(3-hydroxyphenyl)-7-methoxy-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0KP
Role
alias
Source
TCMBank
Preferred
No
Name
stevein
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
降真香2H-1-Benzopyran-2-one, 6-hydroxy-4-(3-hydroxyphenyl)-7-methoxy-36286-69-84-(3-Hydroxyphenyl)-7-methoxy-6-oxidanyl-chromen-2-one6-hydroxy-4-(3-hydroxyphenyl)-7-methoxychromen-2-one6-hydroxy-4-(3-hydroxyphenyl)-7-methoxycoumarinCHEBI:174712DTXSID601341661LMPK12100009PA57GT5EEHStevenin降香;海藻Sargassum pallidumDalbergia;Sargassum pallidum7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal6-hydroxy-4-(3-hydroxyphenyl)-7-methoxy-2-chromenone6-hydroxy-4-(3-hydroxyphenyl)-7-methoxy-2H-chromen-2-oneAC1NT0KP
Cross References
Trusted external identifiers retained for this final record.
Cas
36286-69-8
Herb
HBIN044834HBIN044835
Npass
NPC31898
Tcmid
2032431942
Tcmsp
MOL003000
Sym Map
SMIT05144SMIT19478
Pub Chem
5321501
Tcmbank
TCMBANKIN027666TCMBANKIN057729TCMBANKIN061545
Etcm Ingredient
Stevein
Itcmdb Generated
ITX-INGREDIENT-0F8536CDA811ITX-INGREDIENT-8539A05F58E6ITX-INGREDIENT-8730FB61FBE3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88017
Jx
2.12137
Jy
2.21554
Bic
0.78321
Cic
0.51213
Phi
3.40385
Sic
0.8834
Log D
2.849
Sc 0
21
Sc 1
23
Sc 2
33
Alog P
2.877
Chi 0
14.9828
Chi 1
10.0797
Chi 2
9.31323
In Ch I
InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-3-2-4-10(17)5-9/h2-8,17-18H,1H3
Mol Wt
284.267
Pmi X
179.065
Cas Id
36286-69-8
Energy
33.25
Sc 3 C
8
Sc 3 P
44
Smiles
c1(O[H])c(OC([H])([H])[H])c([H])c(OC(=O)C([H])=C2c3c([H])c(O[H])c([H])c([H])c3[H])c2c1[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.58521
Chi 3 P
7.69611
Chi V 0
11.1606
Chi V 1
6.22537
Chi V 2
4.54965
C Count
16
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.3471
Mol Log P
2.879800000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.852
Chi 3 Ch
0
Dipole X
-6.87002
Dipole Y
-3.30767
Dipole Z
0.00095
Iac Mean
1.44957
In Ch Ikey
MYVNFPJTNYAPDH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.5367572736.537
Suppress
1
Tcm Name
降真香
Admet Bbb
-0.48
Chi V 3 C
0.53271
Chi V 3 P
3.20113
Es Sum D O
11.714
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.57152
Jurs Rncg
0.19985
Jurs Rncs
10.3211
Jurs Rpcg
0.38838
Jurs Rpcs
3.84603
Jurs Rpsa
0.42847
Jurs Sasa
454.719
Jurs Tasa
259.882
Jurs Tpsa
194.837
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
80.2969
Shadow Xz
38.279
Shadow Yz
28.4958
Shadow Nu
3.97311
Tcm Name2
JIANG ZHEN XIANG
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/7918.mol2
Reference
716
Chi V 3 Ch
0
Dipole Mag
7.6248
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
19.491
Es Sum Ss O
10.147
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6629
Kappa 2 Am
5.23174
Kappa 3 Am
2.50558
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
1
Es Count T N
0
Es Sum Aa Ch
9.436
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.761
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.322
Es Sum Dss C
0.045
Es Sum S Ch3
1.414
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-170.684
Jurs Dpsa 3
73.4537
Jurs Fnsa 1
0.68768
Jurs Fnsa 2
-1.24187
Jurs Fnsa 3
-0.14249
Jurs Fpsa 1
0.31231
Jurs Fpsa 2
0.23406
Jurs Fpsa 3
0.01905
Jurs Pnsa 1
312.702
Jurs Pnsa 2
-564.699
Jurs Pnsa 3
-64.7895
Jurs Ppsa 1
142.017
Jurs Ppsa 3
8.66418
Jurs Wnsa 1
142.191
Jurs Wnsa 2
-256.779
Jurs Wnsa 3
-29.461
Jurs Wpsa 1
64.578
Jurs Wpsa 3
3.93977
Num Pi Bonds
0
Tcm Name En
Odorate Rosewood
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
Admet Psa 2 D
76.791
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
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
2
Admet Alog P98
2.878
Admet Ext Ppb
0.111302
Drug Likeness
0.707
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
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
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
2.88324
Shadow Xyfrac
0.56798
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.80083
Strain Energy
33
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
284.068
Molecular Sasa
459.962
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5094
Shadow Ylength
10.4648
Shadow Zlength
3.4002
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=CC=C3)O)O
Molecular Savol
410.448
Molecule Weight
284.28
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.00104
Admet Solubility
-3.64
Canonical Smiles
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=CC=C3)O)O
Herb Alias Names
Stevenin36286-69-86-hydroxy-4-(3-hydroxyphenyl)-7-methoxychromen-2-onePA57GT5EEHCHEBI:174712DTXSID601341661LMPK121000096-hydroxy-4-(3-hydroxyphenyl)-7-methoxycoumarin4-(3-Hydroxyphenyl)-7-methoxy-6-oxidanyl-chromen-2-one2H-1-Benzopyran-2-one, 6-hydroxy-4-(3-hydroxyphenyl)-7-methoxy-
Minimized Energy
0.25
Molecular Weight
284.070
Molecular Volume
208.2
Molecular Weight
284.263
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5144.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.04
Admet Ext Hepatotoxic
0.3507
Admet Unknown Alog P98
0
Molecular Surface Area
270.6
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
5
Molecular Polar Surface Area
75.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
12.5148
Fda Maximum Daily Dose (Fdamdd)
0.760
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8006
Admet Ext Ppb Applicability#Mdpvalue
0.025659
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
10.2385
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00451
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.052237
Quantitative Estimate Of Drug Likeness（Qed）
0.707