ITCMDBv1
IngredientID 3161

3,3'-bis-(3,4-dihydro-4-hydroxy-6-methoxy)-2h-1-benzopyran

C20H22O6

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3161
Core Entity Id
6701
Source Entity Count
1
Preferred Name
3,3'-bis-(3,4-dihydro-4-hydroxy-6-methoxy)-2h-1-benzopyran
Name En
Pubchem Id
15894287
Smiles Canonical
COc1ccc2c(c1)[C@@H](O)[C@@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1O)CO2
Molecular Formula
C20H22O6
Molecular Weight
358.3900
Inchikey
ANVSINVPZBSBDR-NFQUHZNNSA-N
Inchi
InChI=1S/C20H22O6/c1-23-11-3-5-17-13(7-11)19(21)15(9-25-17)16-10-26-18-6-4-12(24-2)8-14(18)20(16)22/h3-8,15-16,19-22H,9-10H2,1-2H3/t15-,16+,19-,20+
Isomeric Smiles
COC1=CC2=C(C=C1)OC[C@@H]([C@@H]2O)[C@@H]3COC4=C([C@@H]3O)C=C(C=C4)OC
Cas Id
197575-07-8
Ob Score
52.1087
Mol Logp
2.4880
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.8780
Polar Surface Area
77.3800
Molecular Volume
285.0300
Alogp
1.8180

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3,3 -bis(3,4-dihydro-4-hydroxy-6-me-thoxy-2H-1-benzopyran)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3 -bis(3,4-dihydro-4-hydroxy-6-me-thoxy-2H-1-benzopyran)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3'-Bis-(3,4-Dihydro-4-Hydroxy-6-Methoxy)-2H-1-Benzopyran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,3'-bis-(3,4-dihydro-4-hydroxy-6-methoxy)-2h-1-benzopyran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3'-bis-(3,4-dihydro-4-hydroxy-6-methoxy)-2h-1-benzopyran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
茜草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Madder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
rel-(3r,3'S,4r,4's)-3,3',4,4'-tetrahydro-6,6'-dimethoxy[3,3'-bi-2h-benzopyran]-4,4'-di-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
rel-(3r,3'S,4r,4's)-3,3',4,4'-tetrahydro-6,6'-dimethoxy[3,3'-bi-2h-benzopyran]-4,4'-di-ol
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.

3,3 -bis(3,4-dihydro-4-hydroxy-6-me-thoxy-2H-1-benzopyran)茜草Madderrel-(3r,3'S,4r,4's)-3,3',4,4'-tetrahydro-6,6'-dimethoxy[3,3'-bi-2h-benzopyran]-4,4'-di-ol7.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
197575-07-8
Herb
HBIN007156
Npass
NPC211255
Tcmid
41975
Tcmsp
MOL009386
Sym Map
SMIT10525
Pub Chem
15894287
Tcmbank
TCMBANKIN000321
Etcm Ingredient
3,3 -bis(3,4-dihydro-4-hydroxy-6-me-thoxy-2H-1-benzopyran)
Itcmdb Generated
ITX-INGREDIENT-2E46F62E75CBITX-INGREDIENT-F005D57EBC97

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.54659
Jx
1.56804
Jy
1.65198
Bic
0.69144
Cic
1.15384
Phi
4.79095
Sic
0.75452
Log D
1.818
Sc 0
26
Sc 1
29
Sc 2
42
Type
Other ingredients
Alog P
1.818
Chi 0
18.2588
Chi 1
12.6177
Chi 2
11.2232
In Ch I
InChI=1S/C20H22O6/c1-23-11-3-5-17-13(7-11)19(21)15(9-25-17)16-10-26-18-6-4-12(24-2)8-14(18)20(16)22/h3-8,15-16,19-22H,9-10H2,1-2H3/t15-,16+,19-,20+
Mol Wt
358.39
Pmi X
125.075
Cas Id
197575-07-8
Energy
38.37
Sc 3 C
10
Sc 3 P
60
Smiles
c1(OC([H])([H])[H])c([H])c([C@]([H])(O[H])[C@]([H])([C@@]2([H])C([H])([H])Oc(c([H])c([H])c(OC([H])([H])[H])c3[H])c3[C@@]2([H])O[H])C([H])([H])O4)c4c([H])c1[H]
Zagreb
142
37 Flag
37
Chi 3 C
1.67081
Chi 3 P
10.461
Chi V 0
14.7151
Chi V 1
8.59665
Chi V 2
6.6469
C Count
20
Kappa 1
19.3222
Kappa 2
8.16326
Kappa 3
3.68
Mol Log P
2.488
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
94.562
Chi 3 Ch
0
Dipole X
-0.01092
Dipole Y
-0.02665
Dipole Z
0.00222
Iac Mean
1.41713
In Ch Ikey
ANVSINVPZBSBDR-NFQUHZNNSA-N
Is Chiral
0
Ob Score
52.1086713752.109
Suppress
0
Tcm Name
茜草
Admet Bbb
-0.816
Chi V 3 C
0.84183
Chi V 3 P
5.29481
Es Sum D O
0
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
4
Hbd Count
2
Iac Total
68.0224
Jurs Rasa
0.71044
Jurs Rncg
0.16664
Jurs Rncs
6.1064
Jurs Rpcg
0.11477
Jurs Rpcs
0.69301
Jurs Rpsa
0.28955
Jurs Sasa
543.947
Jurs Tasa
386.442
Jurs Tpsa
157.505
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
92.214
Shadow Xz
58.486
Shadow Yz
33.0653
Shadow Nu
2.42813
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/茜草/Structure/3,3 -bis(3,4-dihydro-4-hydroxy-6-me-thoxy-2H-1-benzopyran).mol2
Chi V 3 Ch
0
Dipole Mag
0.02888
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
21.865
Es Sum Ss O
22.162
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6057
Kappa 2 Am
7.07525
Kappa 3 Am
3.08457
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.737
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.935
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
Es Sum S Ch3
3.163
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-86.0131
Jurs Dpsa 3
73.6679
Jurs Fnsa 1
0.57906
Jurs Fnsa 2
-1.3478
Jurs Fnsa 3
-0.11414
Jurs Fpsa 1
0.42093
Jurs Fpsa 2
0.31952
Jurs Fpsa 3
0.02129
Jurs Pnsa 1
314.98
Jurs Pnsa 2
-733.126
Jurs Pnsa 3
-62.0828
Jurs Ppsa 1
228.967
Jurs Ppsa 3
11.5851
Jurs Wnsa 1
171.332
Jurs Wnsa 2
-398.782
Jurs Wnsa 3
-33.7698
Jurs Wpsa 1
124.546
Jurs Wpsa 3
6.30166
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
77.351
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.62
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.152
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
1.818
Admet Ext Ppb
0.759694
Drug Likeness
0.878
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
0
Es Count Dss C
0
Es Count S Ch3
2
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
6
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
22
Organic Count
26
Rad Of Gyration
3.96317
Shadow Xyfrac
0.6888
Shadow Xzfrac
0.52693
Shadow Yzfrac
0.59971
Strain Energy
37.75
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
358.142
Molecular Sasa
552.986
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4167
Shadow Ylength
8.15484
Shadow Zlength
6.76102
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC2=C(C=C1)OC[C@@H]([C@@H]2O)[C@@H]3COC4=C([C@@H]3O)C=C(C=C4)OC
Molecular Savol
483.977
Molecule Weight
358.42
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.93407
Admet Solubility
-2.984
Canonical Smiles
COC1=CC2=C(C=C1)OCC(C2O)C3COC4=C(C3O)C=C(C=C4)OC
Herb Alias Names
rel-(3r,3'S,4r,4's)-3,3',4,4'-tetrahydro-6,6'-dimethoxy[3,3'-bi-2h-benzopyran]-4,4'-di-ol
Minimized Energy
0.62
Molecular Weight
358.140
Molecular Volume
285.03
Molecular Weight
358.385
Num Macro Chains
0
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
111.777
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.35
Admet Ext Hepatotoxic
-0.688967
Admet Unknown Alog P98
0
Molecular Surface Area
348.02
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
6
Molecular Polar Surface Area
77.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.202
Admet Ext Ppb Applicability#Md
10.4525
Fda Maximum Daily Dose (Fdamdd)
0.904
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7166
Admet Ext Ppb Applicability#Mdpvalue
0.755867
Molecular Fractional Polar Surface Area
0.222
Admet Ext Hepatotoxic Applicability#Md
9.7016
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.163362
Quantitative Estimate Of Drug Likeness（Qed）
0.878