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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29566
- Core Entity Id
- 36045
- Source Entity Count
- 1
- Preferred Name
- Peucenidin
- Name En
- Pubchem Id
- 442137
- Smiles Canonical
- CC(=CC(=O)OC(C)(C)C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C
- Molecular Formula
- C21H22O7
- Molecular Weight
- 386.4000
- Inchikey
- YTLKDGZSNPIHNO-UXHICEINSA-N
- Inchi
- InChI=1S/C21H22O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-10,19-20H,1-5H3/t19-,20+/m1/s1
- Isomeric Smiles
- CC(=CC(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4462
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4510
- Polar Surface Area
- 88.1300
- Molecular Volume
- 310.4100
- Alogp
- 3.5020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Peucenidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Peucenidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Peucenidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
peucenidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Butanoic acid, 3-methyl-, 1-(9-(acetyloxy)-8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylethyl ester, (8S-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butanoic acid, 3-methyl-, 1-(9-(acetyloxy)-8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylethyl ester, (8S-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-2-butenoic acid [1-[(8S)-9alpha-acetoxy-8,9-dihydro-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl]-1-methylethyl] ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-2-butenoic acid [1-[(8S)-9alpha-acetoxy-8,9-dihydro-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl]-1-methylethyl] ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
33044-93-8
Role
alias
Source
HERB_v2
Preferred
No
Name
33044-93-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000224
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000224
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09284
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09284
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001554
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001554
Role
alias
Source
itcmdb_public
Preferred
No
Name
Peucenidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Peucenidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-3'-Acetoxy-4'-senecioyloxy-2',3'-dihydrooroselol
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-3'-Acetoxy-4'-senecioyloxy-2',3'-dihydrooroselol
Role
alias
Source
itcmdb_public
Preferred
No
Name
药用前胡;栓翅芹;山前胡;雪维菜;南鹤虱;繖形科;准噶尔前胡;狭果前胡;俄国前胡;欧洲没药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAO YONG QIAN HU;SHUAN CHI QIN;SHAN QIAN HU;XUE WEI CAI;NAN HE SHI;Libanotis pyrenaicum (Apiaceae);ZHUN GE ER QIAN HU;XIA GUO QIAN HU;E GUO QIAN HU;OU ZHOU MO YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hog's FenneI ;Common Prangos;Mountain Parsley;Garden CherviI ;Wild Carrot Fruit ;Dzungaria HogfenneI*;Narrowfruit Hogfennel* ;Russian Hogfennel* ;Sweet Cicely
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Butanoic acid, 3-methyl-, 1-(9-(acetyloxy)-8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylethyl ester, (8S-cis)-2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate3-Methyl-2-butenoic acid [1-[(8S)-9alpha-acetoxy-8,9-dihydro-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl]-1-methylethyl] ester33044-93-8ACon1_000224C09284MEGxp0_001554Peucenidinecis-3'-Acetoxy-4'-senecioyloxy-2',3'-dihydrooroselol药用前胡;栓翅芹;山前胡;雪维菜;南鹤虱;繖形科;准噶尔前胡;狭果前胡;俄国前胡;欧洲没药YAO YONG QIAN HU;SHUAN CHI QIN;SHAN QIAN HU;XUE WEI CAI;NAN HE SHI;Libanotis pyrenaicum (Apiaceae);ZHUN GE ER QIAN HU;XIA GUO QIAN HU;E GUO QIAN HU;OU ZHOU MO YAOHog's FenneI ;Common Prangos;Mountain Parsley;Garden CherviI ;Wild Carrot Fruit ;Dzungaria HogfenneI*;Narrowfruit Hogfennel* ;Russian Hogfennel* ;Sweet Cicely
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039384
Npass
NPC51183
Tcmid
17022
Pub Chem
442137
Tcmbank
TCMBANKIN030820TCMBANKIN056919
Etcm Ingredient
Peucenidin
Itcmdb Generated
ITX-INGREDIENT-2505CF73AD46ITX-INGREDIENT-039B9C1407A6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.79433
Jx
1.92008
Jy
2.04016
Bic
0.72301
Cic
1.01301
Phi
5.44912
Sic
0.78927
Log D
3.502
Sc 0
28
Sc 1
30
Sc 2
45
Alog P
3.502
Chi 0
20.6375
Chi 1
13.0802
Chi 2
13.32
In Ch I
InChI=1S/C21H22O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-10,19-20H,1-5H3/t19-,20+/m1/s1
Mol Wt
386.4000000000002
Pmi X
188.222
Energy
84.53
Sc 3 C
14
Sc 3 P
57
Smiles
CC(=CC(=O)OC(C)(C)C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C
Zagreb
150
Chi 3 C
3.27878
Chi 3 P
9.32082
Chi V 0
16.3992
Chi V 1
8.86792
Chi V 2
7.46487
Kappa 1
22.68
Kappa 2
9.01333
Kappa 3
5.2016
Mol Log P
3.446200000000002
Sc 3 Ch
0
Alog P Mr
100.603
Chi 3 Ch
0
Dipole X
2.48368
Dipole Y
4.09299
Dipole Z
2.63415
Iac Mean
1.4439
In Ch Ikey
YTLKDGZSNPIHNO-UXHICEINSA-N
Is Chiral
0
Tcm Name
药用前胡;栓翅芹;山前胡;雪维菜;南鹤虱;繖形科;准噶尔前胡;狭果前胡;俄国前胡;欧洲没药
Admet Bbb
-0.458
Chi V 3 C
1.59827
Chi V 3 P
4.34987
Es Sum D O
35.675
Es Sum T N
0
E Adj Equ
422.096
E Adj Mag
584.267
Hba Count
7
Hbd Count
0
Iac Total
72.1951
Jurs Rasa
0.72032
Jurs Rncg
0.14263
Jurs Rncs
1.00868
Jurs Rpcg
0.19774
Jurs Rpcs
1.6716
Jurs Rpsa
0.27967
Jurs Sasa
584.092
Jurs Tasa
420.739
Jurs Tpsa
163.354
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
95.5077
Shadow Xz
68.328
Shadow Yz
42.9339
Shadow Nu
2.63555
Tcm Name2
YAO YONG QIAN HU;SHUAN CHI QIN;SHAN QIAN HU;XUE WEI CAI;NAN HE SHI;Libanotis pyrenaicum (Apiaceae);ZHUN GE ER QIAN HU;XIA GUO QIAN HU;E GUO QIAN HU;OU ZHOU MO YAO
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/6747.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.46443
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
0
Es Sum Ss O
22.47
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.2885
Kappa 2 Am
7.52028
Kappa 3 Am
4.2028
Num Hdonors
0
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
3.452
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.801
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.312
Es Sum Dss C
-0.795
Es Sum S Ch3
8.195
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-272.041
Jurs Dpsa 3
60.9792
Jurs Fnsa 1
0.73287
Jurs Fnsa 2
-1.72758
Jurs Fnsa 3
-0.08676
Jurs Fpsa 1
0.26712
Jurs Fpsa 2
0.39237
Jurs Fpsa 3
0.01764
Jurs Pnsa 1
428.066
Jurs Pnsa 2
-1009.06
Jurs Pnsa 3
-50.6728
Jurs Ppsa 1
156.026
Jurs Ppsa 3
10.3064
Jurs Wnsa 1
250.03
Jurs Wnsa 2
-589.386
Jurs Wnsa 3
-29.5976
Jurs Wpsa 1
91.1336
Jurs Wpsa 3
6.01988
Num Pi Bonds
0
Tcm Name En
Hog's FenneI ;Common Prangos;Mountain Parsley;Garden CherviI ;Wild Carrot Fruit ;Dzungaria HogfenneI*;Narrowfruit Hogfennel* ;Russian Hogfennel* ;Sweet Cicely
Admet Psa 2 D
87.622
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.729
Es Sum Sss Nh
0
Es Sum Ssss C
-1.136
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
3.502
Admet Ext Ppb
-1.61065
Drug Likeness
0.451
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
4
Es Count S Ch3
5
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
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
28
Rad Of Gyration
3.93813
Shadow Xyfrac
0.60439
Shadow Xzfrac
0.61028
Shadow Yzfrac
0.71607
Strain Energy
53.11
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
386.137
Molecular Sasa
577.068
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1778
Shadow Ylength
9.19913
Shadow Zlength
6.51771
Admet Bbb Level
2
Isomeric Smiles
CC(=CC(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C
Molecular Savol
508.244
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.51074
Admet Solubility
-4.822
Canonical Smiles
CC(=CC(=O)OC(C)(C)C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C
Herb Alias Names
33044-93-8Peucenidine2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoatecis-3'-Acetoxy-4'-senecioyloxy-2',3'-dihydrooroselol2-Butanoic acid, 3-methyl-, 1-(9-(acetyloxy)-8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylethyl ester, (8S-cis)-3-Methyl-2-butenoic acid [1-[(8S)-9alpha-acetoxy-8,9-dihydro-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl]-1-methylethyl] esterC09284MEGxp0_001554ACon1_000224
Minimized Energy
31.42
Molecular Weight
386.140
Molecular Volume
310.41
Molecular Weight
386.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H22O7
Molecular Formula
C21H22O7
Molecular Formula
C21H22O7
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
121.292
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.795
Admet Ext Hepatotoxic
-4.30975
Admet Unknown Alog P98
0
Molecular Surface Area
397.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
88.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.21
Admet Ext Ppb Applicability#Md
12.8353
Fda Maximum Daily Dose (Fdamdd)
0.476
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.5266
Admet Ext Ppb Applicability#Mdpvalue
0.009695
Molecular Fractional Polar Surface Area
0.221
Admet Ext Hepatotoxic Applicability#Md
13.9688
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000086
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.451