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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10909
- Core Entity Id
- 15289
- Source Entity Count
- 1
- Preferred Name
- Annopentocin a
- Name En
- Pubchem Id
- 5319155
- Smiles Canonical
- CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
- Molecular Formula
- C35H64O8
- Molecular Weight
- 612.8890
- Inchikey
- ZPRYGZNEAVBQEP-DWFITEHMSA-N
- Inchi
- InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32(39)20-21-33(40)34-22-19-30(43-34)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30-,31+,32+,33-,34-/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.0321
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.0590
- Polar Surface Area
- 40.4600
- Molecular Volume
- 277.4800
- Alogp
- 5.9230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Annopentocin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Annopentocin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Annopentocin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
annopentocin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-4-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-4-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-4-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-uran-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-4-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-uran-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-3-[(2R,8R)-2,8-Dihydroxy-9-[(2S,5S)-tetrahydro-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]-2-furanyl]nonyl]-5-methyl-2(5H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-3-[(2R,8R)-2,8-Dihydroxy-9-[(2S,5S)-tetrahydro-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]-2-furanyl]nonyl]-5-methyl-2(5H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
184093-44-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
184093-44-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2(5H)-Furanone, 3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-tetrahydro-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]-2-furanyl]nonyl]-5-methyl-, (5S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(5H)-Furanone, 3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-tetrahydro-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]-2-furanyl]nonyl]-5-methyl-, (5S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191633
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191633
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509118
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509118
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501102002
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501102002
Role
alias
Source
HERB_v2
Preferred
No
Name
刺果番荔枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI GUO FAN LI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Guanabana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Annopentocin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Annopentocin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
annopentocin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5S)-3-[(2R,8R)-2,8-Dihydroxy-9-[(2S,5S)-tetrahydro-5-[(1S,4S,5S)-1,4,5-trihydroxyheptadecyl]-2-furanyl]nonyl]-5-methyl-2(5H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
184093-45-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL504712
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001101966
Role
alias
Source
HERB_v2
Preferred
No
Name
Annopentocin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Annopentocin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
annopentocin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5S)-3-[(2R,8R)-2,8-Dihydroxy-9-[(2S,5S)-tetrahydro-5-[(1S)-1,4,5-trihydroxyheptadecyl]-2-furanyl]nonyl]-5-methyl-2(5H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
184093-46-7
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501103074
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-4-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one(2S)-4-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-uran-5-one(5S)-3-[(2R,8R)-2,8-Dihydroxy-9-[(2S,5S)-tetrahydro-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]-2-furanyl]nonyl]-5-methyl-2(5H)-furanone(5S)-3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one184093-44-52(5H)-Furanone, 3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-tetrahydro-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]-2-furanyl]nonyl]-5-methyl-, (5S)-CHEBI:191633CHEMBL509118DTXSID501102002刺果番荔枝CI GUO FAN LI ZHIGuanabanaAnnopentocin B(5S)-3-[(2R,8R)-2,8-Dihydroxy-9-[(2S,5S)-tetrahydro-5-[(1S,4S,5S)-1,4,5-trihydroxyheptadecyl]-2-furanyl]nonyl]-5-methyl-2(5H)-furanone(5S)-3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one184093-45-6CHEMBL504712DTXSID001101966Annopentocin C(5S)-3-[(2R,8R)-2,8-Dihydroxy-9-[(2S,5S)-tetrahydro-5-[(1S)-1,4,5-trihydroxyheptadecyl]-2-furanyl]nonyl]-5-methyl-2(5H)-furanone(5S)-3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one184093-46-7DTXSID501103074
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016227HBIN016228HBIN016229
Npass
NPC233551NPC21208NPC167375
Tcmid
132013211322
Pub Chem
5319155531916310817542
Tcmbank
TCMBANKIN016295TCMBANKIN051855TCMBANKIN007467TCMBANKIN024426
Etcm Ingredient
Annopentocin AAnnopentocin BAnnopentocin C
Itcmdb Generated
ITX-INGREDIENT-14CD25BBF1CEITX-INGREDIENT-A9487E983ED1ITX-INGREDIENT-9CAF057FDAFDITX-INGREDIENT-1922C1F19079
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.22006
Jx
3.13292
Jy
3.18924
Bic
0.5324
Cic
2.02785
Phi
14.2713
Sic
0.52262
Log D
5.923
Sc 0
19
Sc 1
18
Sc 2
19
Alog P
5.923
Chi 0
14.3471
Chi 1
9.21874
Chi 2
6.71389
In Ch I
InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32(39)20-21-33(40)34-22-19-30(43-34)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30-,31+,32+,33-,34-/m0/s1
Mol Wt
612.8890000000007
Pmi X
21.1239
Energy
-1.14
Sc 3 C
2
Sc 3 P
19
Smiles
CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
Zagreb
74
Chi 3 C
0.4714
Chi 3 P
4.72844
Chi V 0
13.2415
Chi V 1
8.58044
Chi V 2
5.89402
Kappa 1
19
Kappa 2
14.41
Kappa 3
12.7645
Mol Log P
6.03210000000001
Sc 3 Ch
0
Alog P Mr
83.049
Chi 3 Ch
0
Dipole X
4.76073
Dipole Y
0.02511
Dipole Z
-0.84072
Iac Mean
1.09764
In Ch Ikey
ZPRYGZNEAVBQEP-DWFITEHMSA-N
Is Chiral
0
Tcm Name
刺果番荔枝
Admet Bbb
1.018
Chi V 3 C
0.21081
Chi V 3 P
3.88203
Es Sum D O
0
Es Sum T N
0
E Adj Equ
168.967
E Adj Mag
199.421
Hba Count
0
Hbd Count
2
Iac Total
60.3706
Jurs Rasa
0.87417
Jurs Rncg
0.25224
Jurs Rncs
8.86492
Jurs Rpcg
0.49996
Jurs Rpcs
5.67551
Jurs Rpsa
0.12582
Jurs Sasa
560.317
Jurs Tasa
489.815
Jurs Tpsa
70.5022
Num Atoms
19
Num Bonds
18
Num Rings
0
Shadow Xy
87.5344
Shadow Xz
74.9728
Shadow Yz
17.654
Shadow Nu
5.2738
Tcm Name2
CI GUO FAN LI ZHI
V Adj Equ
168.99
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/508.mol2
Reference
1058
Chi V 3 Ch
0
Dipole Mag
4.83446
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
19.333
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.92
Kappa 2 Am
14.3317
Kappa 3 Am
12.6877
Num Hdonors
5
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
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
4.293
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-516.36
Jurs Dpsa 3
54.7663
Jurs Fnsa 1
0.96077
Jurs Fnsa 2
-1.48692
Jurs Fnsa 3
-0.09461
Jurs Fpsa 1
0.03922
Jurs Fpsa 2
0.00626
Jurs Fpsa 3
0.00313
Jurs Pnsa 1
538.338
Jurs Pnsa 2
-833.142
Jurs Pnsa 3
-53.0098
Jurs Ppsa 1
21.9789
Jurs Ppsa 3
1.75648
Jurs Wnsa 1
301.64
Jurs Wnsa 2
-466.824
Jurs Wnsa 3
-29.7023
Jurs Wpsa 1
12.3151
Jurs Wpsa 3
0.98419
Num Pi Bonds
0
Tcm Name En
Guanabana
Admet Psa 2 D
41.631
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
15.555
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.017
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
5.923
Admet Ext Ppb
1.7875
Drug Likeness
0.059
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
8
Num Fragments
1
Num Hydrogens
36
Num Ring Bonds
0
Organic Count
19
Rad Of Gyration
6.37167
Shadow Xyfrac
0.67009
Shadow Xzfrac
0.71628
Shadow Yzfrac
0.71273
Strain Energy
0.97
Es Count Ss Ch2
13
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
272.272
Molecular Sasa
570.176
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.4947
Shadow Ylength
5.55994
Shadow Zlength
4.45499
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O
Molecular Savol
480.26
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.518963
Admet Solubility
-3.721
Canonical Smiles
CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
Herb Alias Names
184093-44-5(2S)-4-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-oneCHEMBL509118CHEBI:191633DTXSID501102002(2S)-4-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-uran-5-one(5S)-3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one(5S)-3-[(2R,8R)-2,8-Dihydroxy-9-[(2S,5S)-tetrahydro-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]-2-furanyl]nonyl]-5-methyl-2(5H)-furanone2(5H)-Furanone, 3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-tetrahydro-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]-2-furanyl]nonyl]-5-methyl-, (5S)-
Minimized Energy
-2.11
Molecular Weight
612.460
Molecular Volume
277.48
Molecular Weight
612.9 g/mol
Num Macro Chains
0
Molecular Formula
C35H64O8
Molecular Formula
C35H64O8
Molecular Formula
C35H64O8
Num Rotatable Bonds
26
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
14
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.171
Admet Ext Hepatotoxic
-9.29057
Admet Unknown Alog P98
0
Molecular Surface Area
344.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.153
Admet Ext Ppb Applicability#Md
10.0223
Fda Maximum Daily Dose (Fdamdd)
0.964
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.489
Admet Ext Ppb Applicability#Mdpvalue
0.899328
Molecular Fractional Polar Surface Area
0.117
Admet Ext Hepatotoxic Applicability#Md
6.99589
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.995637
Quantitative Estimate Of Drug Likeness（Qed）
0.064