ITCMDBv1
IngredientID 45071

Skrofulein

C17H14O6

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
45071
Core Entity Id
88082
Source Entity Count
1
Preferred Name
Skrofulein
Name En
Pubchem Id
188323
Smiles Canonical
COc1ccc(Oc2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
Molecular Formula
C17H14O6
Molecular Weight
314.2930
Inchikey
ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Inchi
InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC
Cas Id
61780-21-0
Ob Score
30.3540
Mol Logp
2.8884
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.7720
Polar Surface Area
83.4500
Molecular Volume
233.2300
Alogp
2.6190

Names

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

Name
Cirsitakaogenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-hydroxy-2-(4-hydroxyphenoxy)-6,7-dimethoxy-4-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxy-2-(4-hydroxyphenoxy)-6,7-dimethoxy-4-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-hydroxy-2-(4-hydroxyphenoxy)-6,7-dimethoxy-4-chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-Methylcapillarisin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-Methylcapillarisin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Methylcapillarisin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-methylcapillarisin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methylcapillarisin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cirsimaritin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cirsitakaogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cirsitakaogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cirsitakaogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cirsitakaogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Skrofulein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Skrofulein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Skrofulein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cirsimaritin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
蔓荆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄花蒿;甜舌草;黄蒿; 药用丹参液;茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO;TIAN SHE CAO;HUANG HAO;YAO YONG DAN SHEN YE;YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CapiIIary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sweet Wormwood;Sweet-tongue Lippia*;Virgate Wormwood;Medicinal Sage Leaf;CapiIIary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Vitex trifolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4',5-Dihydroxy-6,7-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5-Dihydroxy-6,7-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4',5-Dihydroxy-6,7-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4CN-1595
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,4''-Dihydroxy-6,7-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenoxy)-6,7-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenoxy)-6,7-dimethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenoxy)-6,7-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dimethoxyscutellarein
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxyscutellarein
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethoxyscutellarein
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxygenkwanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxygenkwanin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxygenkwanin
Role
alias
Source
TCMBank
Preferred
No
Name
6601-62-3
Role
alias
Source
TCMBank
Preferred
No
Name
6601-62-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6601-62-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methylcapillarisin
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methylcapillarisin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methylcapillarisin
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4MLD
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6AIG
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000850
Role
alias
Source
TCMBank
Preferred
No
Name
AK587011
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030556306
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50049394
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K58305393-001-01-2
Role
alias
Source
TCMBank
Preferred
No
Name
C17785
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81337
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL348436
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2F4258
Role
alias
Source
TCMBank
Preferred
No
Name
Cirsimaritin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cirsimaritin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cirsimaritin, >=90% (LC/MS-ELSD)
Role
alias
Source
TCMBank
Preferred
No
Name
D06NRZ
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00216220
Role
alias
Source
TCMBank
Preferred
No
Name
F59VJ7UX6B
Role
alias
Source
HERB_v2
Preferred
No
Name
F59VJ7UX6B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavone, 4',5-dihydroxy-6,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2271M05
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111163
Role
alias
Source
TCMBank
Preferred
No
Name
LS-193899
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1790924522
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000498
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000876998
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-779-119
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169297-01
Role
alias
Source
TCMBank
Preferred
No
Name
NP-001331
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem SID: 26725076
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1663486
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000440660
Role
alias
Source
TCMBank
Preferred
No
Name
Scrophulein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scrophulein
Role
alias
Source
TCMBank
Preferred
No
Name
Scrophulein
Role
alias
Source
HERB_v2
Preferred
No
Name
Skrofulein
Role
alias
Source
TCMBank
Preferred
No
Name
Skrofulein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Skrofulein
Role
alias
Source
HERB_v2
Preferred
No
Name
W1605
Role
alias
Source
TCMBank
Preferred
No
Name
ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01081537
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1081537
Role
alias
Source
TCMBank
Preferred
No
Name
cid_188323
Role
alias
Source
TCMBank
Preferred
No
Name
cirsimaritin
Role
alias
Source
TCMBank
Preferred
No
Name
cirsimartin
Role
alias
Source
TCMBank
Preferred
No
Name
cirsimartin
Role
alias
Source
itcmdb_public
Preferred
No
Name
cirsimartin
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Cirsitakaogenin5-hydroxy-2-(4-hydroxyphenoxy)-6,7-dimethoxy-4-chromone7-MethylcapillarisinCirsimaritin茵陈蒿蔓荆子黄花蒿;甜舌草;黄蒿; 药用丹参液;茵陈蒿HUANG HUA HAO;TIAN SHE CAO;HUANG HAO;YAO YONG DAN SHEN YE;YIN CHEN HAOYIN CHEN HAOCapiIIary WormwoodSweet Wormwood;Sweet-tongue Lippia*;Virgate Wormwood;Medicinal Sage Leaf;CapiIIary WormwoodVitex trifolia4',5-Dihydroxy-6,7-dimethoxyflavone4CN-15954H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-5,4''-Dihydroxy-6,7-dimethoxyflavone5-Hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one5-hydroxy-2-(4-hydroxyphenoxy)-6,7-dimethoxy-4-chromenone5-hydroxy-2-(4-hydroxyphenoxy)-6,7-dimethoxy-chromen-4-one5-hydroxy-2-(4-hydroxyphenoxy)-6,7-dimethoxy-chromone5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4-chromenone5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-chromone5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one6,7-Dimethoxyscutellarein6-Methoxygenkwanin6601-62-3AC1L4MLDAC1Q6AIGACon1_000850AK587011AKOS030556306BDBM50049394BRD-K58305393-001-01-2C17785CHEBI:81337CHEMBL348436CTK2F4258Cirsimaritin, >=90% (LC/MS-ELSD)D06NRZDTXSID00216220F59VJ7UX6BFlavone, 4',5-dihydroxy-6,7-dimethoxy-HMS2271M05LMPK12111163LS-193899MCULE-1790924522MEGxp0_000498MLS000876998MolPort-000-779-119NCGC00169297-01NP-001331PubChem SID: 26725076SCHEMBL1663486SMR000440660ScrophuleinW1605ZIIAJIWLQUVGHB-UHFFFAOYSA-NZINC01081537ZINC1081537cid_188323cirsimartin1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
61780-21-06601-62-3
Herb
HBIN011581HBIN013358HBIN020723HBIN020725HBIN044184
Npass
NPC120163NPC70066
Tcmid
1420625101348083745
Tcmsp
MOL007274MOL008044
Sym Map
SMIT01339SMIT02414SMIT08742SMIT09378SMIT22975
Tcm Id
10426104271042810429563456357677
Pub Chem
188323
Tcmbank
TCMBANKIN002186TCMBANKIN017228TCMBANKIN027645TCMBANKIN051955TCMBANKIN056551TCMBANKIN061447
Etcm Ingredient
7-Methylcapillarisin
Itcmdb Generated
ITX-INGREDIENT-20596719C84AITX-INGREDIENT-305CA9F3B445ITX-INGREDIENT-70DFD9C523D4ITX-INGREDIENT-B6CFFD979859ITX-INGREDIENT-DAF23D3299ADITX-INGREDIENT-DC6B16ECF9C0

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.703463.82791
Jx
1.813722.0068
Jy
1.945282.12125
Bic
0.722020.75884
Cic
0.695650.94039
Phi
4.078785.04793
Sic
0.797490.84621
Log D
2.1943.337
Sc 0
2325
Sc 1
2527
Sc 2
3638
Type
Other ingredients
Alog P
2.6193.338
Chi 0
16.560117.9743
Chi 1
11.045212.0664
Chi 2
10.51819.9014
In Ch I
InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3
Mol Wt
314.293
Pmi X
116.313116.868192.362
Cas Id
61780-21-0
Energy
47.4248.2252.22
Sc 3 C
9
Sc 3 P
5052
Smiles
C([H])([H])([H])Oc1c(O[H])c2c(OC(Oc3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])=C([H])C2=O)c([H])c1OC([H])([H])[H]C([H])([H])([H])Oc1c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c1OC([H])([H])[H]CC(=O)OC1=CC(=C(C2=C1C(=O)C=C(O2)C3=CC=C(C=C3)OC)OC)OC(=O)CCOC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OCc1([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c(OC([H])([H])[H])c1OC([H])([H])[H]
Zagreb
122130
37 Flag
37
Chi 3 C
1.621051.63068
Chi 3 P
8.697859.24218
Chi V 0
12.491513.8608
Chi V 1
6.760397.30741
Chi V 2
4.855595.04109
C Count
17
Kappa 1
17.811219.7531
Kappa 2
7.486118.79224
Kappa 3
3.519994.29585
Mol Log P
2.888400000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
83.3688.07
Chi 3 Ch
0
Dipole X
-2.7937-2.79917-3.2554
Dipole Y
-4.69842-4.764650.39902
Dipole Z
-0.000270.00010.00097
Iac Mean
1.471621.48657
In Ch Ikey
ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.35430.354284485.0819805675.081981;30.3542845.082
Suppress
0
Tcm Name
茵陈蒿蔓荆子黄花蒿;甜舌草;黄蒿; 药用丹参液;茵陈蒿
Admet Bbb
-0.432-0.701
Chi V 3 C
0.53040.563
Chi V 3 P
3.488623.59206
Es Sum D O
12.362
Es Sum T N
0
E Adj Equ
322.128351.62
E Adj Mag
444.235474.842
Hba Count
46
Hbd Count
12
Iac Total
54.450260.9495
Jurs Rasa
0.694510.697050.75292
Jurs Rncg
0.150490.16642
Jurs Rncs
3.579788.666248.73757
Jurs Rpcg
0.15440.19007
Jurs Rpcs
1.342531.46909
Jurs Rpsa
0.247070.302940.30548
Jurs Sasa
491.737494.448529.934
Jurs Tasa
341.518344.658399.001
Jurs Tpsa
130.933149.79150.219
Num Atoms
2325
Num Bonds
2527
Num Rings
3
Shadow Xy
88.425688.454397.2115
Shadow Xz
44.755345.07345.1028
Shadow Yz
23.9924.210728.0199
Shadow Nu
4.651744.660984.68054
Tcm Name2
HUANG HUA HAO;TIAN SHE CAO;HUANG HAO;YAO YONG DAN SHEN YE;YIN CHEN HAOYIN CHEN HAO
V Adj Equ
238.776265.211
V Adj Mag
282.193310.764
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/蔓荆子/structure/cirsimaritin.mol2/TCM_database/2003_3d_all/1461.mol2/TCM_database/2003_3d_all/5532.mol2
Reference
22, 660, 1652, 1739, 1740, 1741, 1742, 4508, 5366
Chi V 3 Ch
0
Dipole Mag
3.279765.469035.52327
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
10.2619.578
Es Sum Ss O
15.93526.437
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.542117.4336
Kappa 2 Am
6.036017.2388
Kappa 3 Am
2.696033.37653
Num Hdonors
2
Num Chains
6
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
7.7188.238
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.931.193
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.151.278
Es Sum Dss C
-0.096-0.489
Es Sum S Ch3
2.7924.344
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-39.4128-40.56670.0172
Jurs Dpsa 3
62.410867.102867.1712
Jurs Fnsa 1
0.433930.539850.54124
Jurs Fnsa 2
-1.03064-1.17079-1.17381
Jurs Fnsa 3
-0.08544-0.1114-0.11214
Jurs Fpsa 1
0.458750.460140.56606
Jurs Fpsa 2
0.466740.468150.72164
Jurs Fpsa 3
0.024320.024450.03233
Jurs Pnsa 1
229.958266.151266.931
Jurs Pnsa 2
-546.166-577.203-578.892
Jurs Pnsa 3
-45.2765-55.0799-55.1397
Jurs Ppsa 1
225.585227.518299.976
Jurs Ppsa 3
11.963112.091317.1343
Jurs Wnsa 1
121.863130.877131.983
Jurs Wnsa 2
-283.832-286.232-289.432
Jurs Wnsa 3
-23.9936-27.1142-27.2342
Jurs Wpsa 1
110.929112.496158.967
Jurs Wpsa 3
5.88275.978499.08004
Num Pi Bonds
0
Tcm Name En
CapiIIary WormwoodSweet Wormwood;Sweet-tongue Lippia*;Virgate Wormwood;Medicinal Sage Leaf;CapiIIary Wormwood Vitex trifolia
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
82.76685.722
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
12
Es Count Ss O
35
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
67
Num H Donors
12
Admet Alog P98
2.6193.338
Admet Ext Ppb
0.1797030.354275
Drug Likeness
0.772
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
23
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
1416
Num Ring Bonds
17
Organic Count
2325
Rad Of Gyration
3.142943.147813.34917
Shadow Xyfrac
0.60120.626110.62638
Shadow Xzfrac
0.831940.833330.83611
Shadow Yzfrac
0.795060.797530.80769
Strain Energy
38.5139.3140.4
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
314.079344.09
Molecular Sasa
496.147539.388
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.819115.851315.9163
Shadow Ylength
10.20078.873318.92671
Shadow Zlength
3.400513.400693.40085
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
23
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC
Molecular Savol
441.266477.858
Molecule Weight
314.31330.31
Num Atom Classes
2123
Num Bridge Bonds
0
Num H Acceptors
67
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.53354-1.88499
Admet Solubility
-3.569-4.308
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC
Minimized Energy
11.828.91
Molecular Weight
344.090
Molecular Volume
233.23233.92258.96
Molecular Weight
314.289314.29 g/mol330.29344.315
Molecule Formula
C17H14O6
Num Macro Chains
0
Molecular Formula
C18H16O7
Molecular Formula
C17H14O6C17H14O7C18H16O7C21H18O8
Molecular Formula
C17H14O6C17H14O7
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
2325
Num Explicit Bonds
2527
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
35
Molecular Polar Sasa
109.146132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.894-3.236
Admet Ext Hepatotoxic
0.7246771.8396
Admet Unknown Alog P98
0
Molecular Surface Area
305.93341.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
12
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
23
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
67
Molecular Polar Surface Area
83.4585.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.2020.267
Admet Ext Ppb Applicability#Md
10.915110.9609
Fda Maximum Daily Dose (Fdamdd)
0.460
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.283612.0273
Admet Ext Ppb Applicability#Mdpvalue
0.5072060.531175
Molecular Fractional Polar Surface Area
0.2440.278
Admet Ext Hepatotoxic Applicability#Md
11.51779.3234
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0027790.012891
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0010510.303254
Quantitative Estimate Of Drug Likeness（Qed）
0.759