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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30104
- Core Entity Id
- 36647
- Source Entity Count
- 1
- Preferred Name
- Pisatin
- Name En
- Pubchem Id
- 101689
- Smiles Canonical
- COC1=CC2=C(C=C1)C3C(CO2)(C4=CC5=C(C=C4O3)OCO5)O
- Molecular Formula
- C17H14O6
- Molecular Weight
- 314.2930
- Inchikey
- LZMRDTLRSDRUSU-SJORKVTESA-N
- Inchi
- InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O
- Cas Id
- 469-01-2
- Ob Score
- 88.0500
- Mol Logp
- 2.1376
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8700
- Polar Surface Area
- 66.3800
- Molecular Volume
- 233.2300
- Alogp
- 2.0780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pisatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pisatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pisatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pisatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pisatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-pisatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-pisatin
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-Methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
16-Methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
469-01-2
Role
alias
Source
HERB_v2
Preferred
No
Name
469-01-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
469-01-2
Role
alias
Source
TCMBank
Preferred
No
Name
6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-6a(12aH)-ol, 3-methoxy-, (6aR-cis)-
Role
alias
Source
TCMBank
Preferred
No
Name
6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-6a(12aH)-ol, 3-methoxy-, (6aR-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-6a(12aH)-ol, 3-methoxy-, (6aR-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6a-Hydroxy-3-methoxy-8,9-methylenedioxypterocarpan
Role
alias
Source
itcmdb_public
Preferred
No
Name
6a-Hydroxy-3-methoxy-8,9-methylenedioxypterocarpan
Role
alias
Source
HERB_v2
Preferred
No
Name
C10516
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:67347
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67347
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1784262
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1784262
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001256
Role
alias
Source
TCMBank
Preferred
No
Name
V6L86DZ4N3
Role
alias
Source
HERB_v2
Preferred
No
Name
V6L86DZ4N3
Role
alias
Source
itcmdb_public
Preferred
No
Name
pisatin
Role
alias
Source
TCMBank
Preferred
No
Name
豌豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden Pea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-pisatin(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol16-Methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol469-01-26H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-6a(12aH)-ol, 3-methoxy-, (6aR-cis)-6a-Hydroxy-3-methoxy-8,9-methylenedioxypterocarpanC10516CHEBI:67347CHEMBL1784262MEGxp0_001256V6L86DZ4N3豌豆WAN DOUGarden Pea
Cross References
Trusted external identifiers retained for this final record.
Cas
469-01-2
Herb
HBIN040114
Npass
NPC162193
Tcmid
17463
Tcmsp
MOL001594
Sym Map
SMIT03984
Tcm Id
160223682
Pub Chem
1016891078804484953
Tcmbank
TCMBANKIN021960TCMBANKIN056978
Etcm Ingredient
Pisatin
Itcmdb Generated
ITX-INGREDIENT-FF2F167B5AC8ITX-INGREDIENT-C9B7382BDD6F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53421
Jx
1.55996
Jy
1.65789
Bic
0.70062
Cic
0.98934
Phi
2.72904
Sic
0.78129
Log D
2.078
Sc 0
23
Sc 1
27
Sc 2
42
Type
Other ingredients
Alog P
2.078
Chi 0
15.6041
Chi 1
11.1868
Chi 2
10.687
In Ch I
InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1
Mol Wt
314.293
Pmi X
72.0289
Cas Id
469-01-2
Energy
76.83
Sc 3 C
12
Sc 3 P
63
Smiles
COC1=CC2=C(C=C1)C3C(CO2)(C4=CC5=C(C=C4O3)OCO5)O
Zagreb
138
Chi 3 C
1.93534
Chi 3 P
10.0963
Chi V 0
12.3668
Chi V 1
7.32784
Chi V 2
5.8162
Kappa 1
15.2702
Kappa 2
5.5
Kappa 3
2.21718
Mol Log P
2.1376
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.935
Chi 3 Ch
0
Dipole X
0.55294
Dipole Y
-5.60004
Dipole Z
-0.81644
Iac Mean
1.47162
In Ch Ikey
LZMRDTLRSDRUSU-SJORKVTESA-N
Is Chiral
0
Ob Score
88.0588.0501296988.05013
Suppress
0
Tcm Name
豌豆
Admet Bbb
-0.548
Chi V 3 C
0.85512
Chi V 3 P
4.57067
Es Sum D O
0
Es Sum T N
0
E Adj Equ
375.786
E Adj Mag
536.955
Hba Count
5
Hbd Count
0
Iac Total
54.4502
Jurs Rasa
0.68424
Jurs Rncg
0.1773
Jurs Rncs
6.6873
Jurs Rpcg
0.14837
Jurs Rpcs
7.27481
Jurs Rpsa
0.31575
Jurs Sasa
464.88
Jurs Tasa
318.09
Jurs Tpsa
146.79
Num Atoms
23
Num Bonds
27
Num Rings
5
Shadow Xy
73.5857
Shadow Xz
62.4106
Shadow Yz
27.1532
Shadow Nu
2.85364
Tcm Name2
WAN DOU
V Adj Equ
251.567
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/6925.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
5.68618
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
11.19
Es Sum Ss O
27.805
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6219
Kappa 2 Am
4.60788
Kappa 3 Am
1.78645
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.015
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.64
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
1.601
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-39.3111
Jurs Dpsa 3
70.2169
Jurs Fnsa 1
0.54228
Jurs Fnsa 2
-1.16041
Jurs Fnsa 3
-0.11488
Jurs Fpsa 1
0.45771
Jurs Fpsa 2
0.48923
Jurs Fpsa 3
0.03617
Jurs Pnsa 1
252.096
Jurs Pnsa 2
-539.448
Jurs Pnsa 3
-53.4018
Jurs Ppsa 1
212.785
Jurs Ppsa 3
16.8151
Jurs Wnsa 1
117.194
Jurs Wnsa 2
-250.779
Jurs Wnsa 3
-24.8254
Jurs Wpsa 1
98.9193
Jurs Wpsa 3
7.81701
Num Pi Bonds
0
Tcm Name En
Garden Pea
Admet Psa 2 D
65.466
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
1
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.281
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.533
Es Sum Sss Nh
0
Es Sum Ssss C
-1.253
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.078
Admet Ext Ppb
5.69548
Drug Likeness
0.87
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
0
Es Count Dss C
0
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
24
Organic Count
23
Rad Of Gyration
3.9601
Shadow Xyfrac
0.7125
Shadow Xzfrac
0.69698
Shadow Yzfrac
0.75026
Strain Energy
44.3
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
314.079
Molecular Sasa
468.473
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9852
Shadow Ylength
6.46086
Shadow Zlength
5.60167
Admet Bbb Level
3
Isomeric Smiles
COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O
Molecular Savol
414.627
Molecule Weight
314.31
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.80034
Admet Solubility
-3.871
Canonical Smiles
COC1=CC2=C(C=C1)C3C(CO2)(C4=CC5=C(C=C4O3)OCO5)O
Herb Alias Names
(+)-pisatin469-01-26a-Hydroxy-3-methoxy-8,9-methylenedioxypterocarpanV6L86DZ4N3CHEMBL1784262CHEBI:67347(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-6a(12aH)-ol, 3-methoxy-, (6aR-cis)-16-Methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
Minimized Energy
32.53
Molecular Weight
314.080
Molecular Volume
233.23
Molecular Weight
314.29
Num Macro Chains
0
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
82.3064
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.216
Admet Ext Hepatotoxic
1.22672
Admet Unknown Alog P98
0
Molecular Surface Area
278.49
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
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
66.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.175
Admet Ext Ppb Applicability#Md
9.56189
Fda Maximum Daily Dose (Fdamdd)
0.316
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.92571
Admet Ext Ppb Applicability#Mdpvalue
0.972434
Molecular Fractional Polar Surface Area
0.238
Admet Ext Hepatotoxic Applicability#Md
8.85436
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.130094
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.531122
Quantitative Estimate Of Drug Likeness（Qed）
0.870