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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29591
- Core Entity Id
- 36073
- Source Entity Count
- 1
- Preferred Name
- Phaseollidin
- Name En
- Pubchem Id
- 119268
- Smiles Canonical
- CC(C)=CCc1c(O)ccc2c1O[C@H]1c3ccc(O)cc3OC[C@@H]21
- Molecular Formula
- C20H20O4
- Molecular Weight
- 324.3760
- Inchikey
- OFWYIUYVHYPQNX-JXFKEZNVSA-N
- Inchi
- InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1
- Isomeric Smiles
- CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C
- Cas Id
- 37831-70-2
- Ob Score
- 52.0427
- Mol Logp
- 4.2162
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8120
- Polar Surface Area
- 58.9200
- Molecular Volume
- 262.0500
- Alogp
- 4.3130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Phaseollidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Phaseollidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phaseollidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phaseollidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phaseollidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
葇毛地胆草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ROU MAO DI DAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hawaiian EIephantfoot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Phaseollidin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Phaseollidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
37831-70-2
Role
alias
Source
HERB_v2
Preferred
No
Name
37831-70-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Benzofuro(3,2-c)(1)benzopyran-3,9-diol, 6a,11a-dihydro-10-(3-methyl-2-butenyl)-, (6aR,11aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Benzofuro(3,2-c)(1)benzopyran-3,9-diol, 6a,11a-dihydro-10-(3-methyl-2-butenyl)-, (6aR,11aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17556
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17556
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508534
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508534
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50191270
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50191270
Role
alias
Source
HERB_v2
Preferred
No
Name
Phaseolidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phaseolidin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1545850
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1545850
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,11aR)-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzoxolo[3,2-c]chromene-3,9-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-benzofurano[3,2-c]chromene-3,9-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(?)-phaseollidin
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1496
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Benzofuro[3,2-c][1]benzopyran-3,9-diol,6a,11a-dihydro-10-(3-methyl-2-buten-1-yl)-, (6aR,11aR)-
Role
alias
Source
TCMBank
Preferred
No
Name
6h-benzofuro(3,2-c)(1)benzopyran-3,9-diol, 6a,11a-dihydro-10-(3-methyl-2-butenyl)-,(6ar-cis)-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3OI5
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q70TS
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948450
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50311583
Role
alias
Source
TCMBank
Preferred
No
Name
BG01036204
Role
alias
Source
TCMBank
Preferred
No
Name
C05230
Role
alias
Source
TCMBank
Preferred
No
Name
D0A9CZ
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12070011
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-023-298-969
Role
alias
Source
TCMBank
Preferred
No
Name
W2071
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC895662
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Phaseollidin葇毛地胆草ROU MAO DI DAN CAOHawaiian EIephantfoot(6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol37831-70-26H-Benzofuro(3,2-c)(1)benzopyran-3,9-diol, 6a,11a-dihydro-10-(3-methyl-2-butenyl)-, (6aR,11aR)-CHEBI:17556CHEMBL508534DTXSID50191270PhaseolidinSCHEMBL1545850(6aR,11aR)-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol(6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzoxolo[3,2-c]chromene-3,9-diol(6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-benzofurano[3,2-c]chromene-3,9-diol(?)-phaseollidin4CN-14966H-Benzofuro[3,2-c][1]benzopyran-3,9-diol,6a,11a-dihydro-10-(3-methyl-2-buten-1-yl)-, (6aR,11aR)-6h-benzofuro(3,2-c)(1)benzopyran-3,9-diol, 6a,11a-dihydro-10-(3-methyl-2-butenyl)-,(6ar-cis)-AC1L3OI5AC1Q70TSAKOS032948450BDBM50311583BG01036204C05230D0A9CZLMPK12070011MolPort-023-298-969W2071ZINC895662
Cross References
Trusted external identifiers retained for this final record.
Cas
37831-70-2
Herb
HBIN039412HBIN039413HBIN039414
Npass
NPC164574
Tcmid
1703331778
Tcmsp
MOL000457
Sym Map
SMIT03057SMIT19418
Tcm Id
1831
Pub Chem
119268
Tcmbank
TCMBANKIN001383TCMBANKIN058795
Etcm Ingredient
(-)-Phaseollidin
Itcmdb Generated
ITX-INGREDIENT-4E3BA82F6F4DITX-INGREDIENT-CA1606F3B40D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58496
Jx
1.72151
Jy
1.78483
Bic
0.70466
Cic
1
Phi
3.77427
Sic
0.78189
Log D
4.301
Sc 0
24
Sc 1
27
Sc 2
40
Type
Other ingredients
Alog P
4.313
Chi 0
16.8446
Chi 1
11.5417
Chi 2
11.0003
In Ch I
InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1
Mol Wt
324.376
Pmi X
159.15
Cas Id
37831-70-2
Energy
64.31
Sc 3 C
10
Sc 3 P
56
Smiles
c1(O[H])c([H])c(OC([H])([H])[C@@]([H])(c(c([H])c([H])c(O[H])c2C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c2O3)[C@@]34[H])c4c([H])c1[H]
Zagreb
134
Chi 3 C
1.91578
Chi 3 P
9.23184
Chi V 0
13.7439
Chi V 1
8.14796
Chi V 2
6.64526
Kappa 1
17.4156
Kappa 2
6.95749
Kappa 3
3.24107
Mol Log P
4.216200000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.248
Chi 3 Ch
0
Dipole X
1.92475
Dipole Y
-3.25148
Dipole Z
-1.01301
Iac Mean
1.34858
In Ch Ikey
OFWYIUYVHYPQNX-JXFKEZNVSA-N
Is Chiral
0
Ob Score
52.0427215852.043
Suppress
0
Tcm Name
葇毛地胆草
Admet Bbb
0.238
Chi V 3 C
0.97866
Chi V 3 P
4.71246
Es Sum D O
0
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
2
Hbd Count
2
Iac Total
59.3379
Jurs Rasa
0.76171
Jurs Rncg
0.19672
Jurs Rncs
10.2017
Jurs Rpcg
0.18179
Jurs Rpcs
1.93199
Jurs Rpsa
0.23828
Jurs Sasa
516.208
Jurs Tasa
393.205
Jurs Tpsa
123.004
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
86.882
Shadow Xz
59.8513
Shadow Yz
37.333
Shadow Nu
2.96172
Tcm Name2
ROU MAO DI DAN CAO
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/6755.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.91189
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
19.923
Es Sum Ss O
12.099
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.542
Kappa 2 Am
5.82822
Kappa 3 Am
2.61233
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.793
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.72
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.086
Es Sum Dss C
1.2
Es Sum S Ch3
4.078
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-344.725
Jurs Dpsa 3
61.0384
Jurs Fnsa 1
0.8339
Jurs Fnsa 2
-1.5294
Jurs Fnsa 3
-0.1076
Jurs Fpsa 1
0.16609
Jurs Fpsa 2
0.09217
Jurs Fpsa 3
0.01064
Jurs Pnsa 1
430.467
Jurs Pnsa 2
-789.488
Jurs Pnsa 3
-55.5415
Jurs Ppsa 1
85.7418
Jurs Ppsa 3
5.49697
Jurs Wnsa 1
222.211
Jurs Wnsa 2
-407.54
Jurs Wnsa 3
-28.671
Jurs Wpsa 1
44.2606
Jurs Wpsa 3
2.83758
Num Pi Bonds
0
Tcm Name En
Hawaiian EIephantfoot
Admet Psa 2 D
59.491
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
1.139
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.043
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
4.313
Admet Ext Ppb
2.38271
Drug Likeness
0.812
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
1
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
20
Organic Count
24
Rad Of Gyration
3.63879
Shadow Xyfrac
0.54049
Shadow Xzfrac
0.67724
Shadow Yzfrac
0.68785
Strain Energy
40.03
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
324.136
Molecular Sasa
519.71
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1784
Shadow Ylength
9.93583
Shadow Zlength
5.46248
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C
Molecular Savol
456.728
Molecule Weight
324.4
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
1.93849
Admet Solubility
-4.998
Canonical Smiles
CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4)O)O)C
Herb Alias Names
37831-70-2(-)-PhaseollidinPhaseolidinCHEMBL508534CHEBI:17556(6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol6H-Benzofuro(3,2-c)(1)benzopyran-3,9-diol, 6a,11a-dihydro-10-(3-methyl-2-butenyl)-, (6aR,11aR)-SCHEMBL1545850DTXSID50191270
Minimized Energy
24.28
Molecular Weight
324.140
Molecular Volume
262.05
Molecular Weight
324.37
Num Macro Chains
0
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
99.7158
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.175
Admet Ext Hepatotoxic
-1.77082
Admet Unknown Alog P98
0
Molecular Surface Area
316.14
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
58.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.191
Admet Ext Ppb Applicability#Md
10.777
Fda Maximum Daily Dose (Fdamdd)
0.876
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6144
Admet Ext Ppb Applicability#Mdpvalue
0.602676
Molecular Fractional Polar Surface Area
0.186
Admet Ext Hepatotoxic Applicability#Md
11.4779
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006643
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001216
Quantitative Estimate Of Drug Likeness（Qed）
0.812