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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 14Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10937
- Core Entity Id
- 15320
- Source Entity Count
- 1
- Preferred Name
- Anonaine
- Name En
- Pubchem Id
- 160597
- Smiles Canonical
- c1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4
- Molecular Formula
- C17H15NO2
- Molecular Weight
- 265.3120
- Inchikey
- VZTUKBKUWSHDFM-CYBMUJFWSA-N
- Inchi
- InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1
- Isomeric Smiles
- C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
- Cas Id
- 1862-41-5
- Ob Score
- 25.1409
- Mol Logp
- 2.8252
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7940
- Polar Surface Area
- 30.4900
- Molecular Volume
- 202.3600
- Alogp
- 2.8320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anonaine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-anonaine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anonaine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anonaine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anonaine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Anonaine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
厚朴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
厚朴;番荔枝;牛心番荔枝;有钩鹰爪;莲子;荷叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU PO;FAN LI ZHI;HE YE HOU PO;YOU GOU YING ZHAO;LIAN ZI;HE YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Magnolia officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Officinal Magnolia;CustardappIe;Bullocksheart Custardapple;Uncinate Tailgrape*;Hindu Lotus Seed ;Hindu Lotus Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Anonaine
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Annonaine
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Annonaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Annonaine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Anonaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7ar)-6,7,7a,8-tetrahydro-5h-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7ar)-6,7,7a,8-tetrahydro-5h-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Methylenedioxynoraporphine
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Methylenedioxynoraporphine
Role
alias
Source
SymMap_v2
Preferred
No
Name
1862-41-5
Role
alias
Source
HERB_v2
Preferred
No
Name
1862-41-5
Role
alias
Source
TCMBank
Preferred
No
Name
1862-41-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-DIOXA-11-AZAPENTACYCLO[10.7.1.0(2),?.0?,(2)?.0(1)?,(1)?]ICOSA-1(20),2(6),7,14,16,18-HEXAENE
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-DIOXA-11-AZAPENTACYCLO[10.7.1.0(2),?.0?,(2)?.0(1)?,(1)?]ICOSA-1(20),2(6),7,14,16,18-HEXAENE
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,5-dioxa-11-azapentacyclo[10.7.1.0
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dioxa-11-azapentacyclo[10.7.1.0;{2,6}.0;{8,20}.0;{14,19}]icosa-1(20),2(6),7,14(19),15,17-hexaene
Role
alias
Source
SymMap_v2
Preferred
No
Name
5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,7-tetrahydro-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline,6,7,7a,8-tetrahydro-, (7aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline,6,7,7a,8-tetrahydro-, (7aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1MR46Q
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MR46Q
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACon1_001472
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACon1_001472
Role
alias
Source
TCMBank
Preferred
No
Name
Anonain
Role
alias
Source
HERB_v2
Preferred
No
Name
Anonain
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anonain
Role
alias
Source
TCMBank
Preferred
No
Name
Anonaine
Role
alias
Source
TCMBank
Preferred
No
Name
Anonaine
Role
alias
Source
HERB_v2
Preferred
No
Name
C09339
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:76
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:76
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL401798
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL401798
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00171865
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00171865
Role
alias
Source
itcmdb_public
Preferred
No
Name
J3.604.525F
Role
alias
Source
TCMBank
Preferred
No
Name
J3.604.525F
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00180471-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00180471-01
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL15800852
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL15800852
Role
alias
Source
SymMap_v2
Preferred
No
Name
{14,19}]icosa-1(20),2(6),7,14(19),15,17-hexaene
Role
alias
Source
TCMBank
Preferred
No
Name
{2,6}.0
Role
alias
Source
TCMBank
Preferred
No
Name
{8,20}.0
Role
alias
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-anonaine厚朴厚朴;番荔枝;牛心番荔枝;有钩鹰爪;莲子;荷叶HOU PO;FAN LI ZHI;HE YE HOU PO;YOU GOU YING ZHAO;LIAN ZI;HE YEMagnolia officinalisOfficinal Magnolia;CustardappIe;Bullocksheart Custardapple;Uncinate Tailgrape*;Hindu Lotus Seed ;Hindu Lotus Leaf(+)-Anonaine(-)-Annonaine(7ar)-6,7,7a,8-tetrahydro-5h-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline1,2-Methylenedioxynoraporphine1862-41-53,5-DIOXA-11-AZAPENTACYCLO[10.7.1.0(2),?.0?,(2)?.0(1)?,(1)?]ICOSA-1(20),2(6),7,14,16,18-HEXAENE3,5-dioxa-11-azapentacyclo[10.7.1.03,5-dioxa-11-azapentacyclo[10.7.1.0;{2,6}.0;{8,20}.0;{14,19}]icosa-1(20),2(6),7,14(19),15,17-hexaene5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,7-tetrahydro-, (R)-5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline,6,7,7a,8-tetrahydro-, (7aR)-AC1MR46QACon1_001472AnonainC09339CHEBI:76CHEMBL401798DTXSID00171865J3.604.525FNCGC00180471-01SCHEMBL15800852{14,19}]icosa-1(20),2(6),7,14(19),15,17-hexaene{2,6}.0{8,20}.016.化湿药(9-9)dampness-resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
1862-41-5
Hit
C0662
Herb
HBIN016256HBIN016257
Npass
NPC189470NPC191213
Tcmid
134835593
Tcmsp
MOL009166
Sym Map
SMIT00753
Tcm Id
6750
Pub Chem
160597
Tcmbank
TCMBANKIN020035TCMBANKIN053492TCMBANKIN058641
Etcm Ingredient
Anonaine
Itcmdb Generated
ITX-INGREDIENT-68AD0F213B36ITX-INGREDIENT-71E675F478DBITX-INGREDIENT-B8E3EA392A67
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54643
Jx
1.85539
Jy
1.91165
Bic
0.72274
Cic
0.77548
Phi
2.16021
Sic
0.82056
Log D
2.76
Sc 0
20
Sc 1
24
Sc 2
36
Type
Other ingredients
Alog P
2.832
Chi 0
13.1041
Chi 1
9.91581
Chi 2
9.14039
In Ch I
InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1
Mol Wt
265.312
Pmi X
169.567170.985
Cas Id
1862-41-5
Energy
43.3646.93
Sc 3 C
8
Sc 3 P
55
Smiles
C1([H])([H])C([H])([H])c2c(c(c(c([H])c([H])c([H])c3[H])c3C4([H])[H])c5c(OC([H])([H])O5)c2[H])[C@]4([H])N1[H]C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5c12c(OC([H])([H])O1)c3c([C@]([H])(C([H])([H])c(c([H])c([H])c([H])c4[H])c34)N([H])C([H])([H])C5([H])[H])c5c2[H]
Zagreb
120
37 Flag
37
Chi 3 C
1.16105
Chi 3 P
8.568448.56845
Chi V 0
11.109
Chi V 1
7.18655
Chi V 2
5.67613
C Count
17
Kappa 1
12.5347
Kappa 2
4.75
Kappa 3
1.82082
Mol Log P
2.825200000000001
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.497
Chi 3 Ch
0
Dipole X
-5.208615.23031
Dipole Y
-0.28545-0.29365
Dipole Z
0.241430.27064
Iac Mean
1.41241
In Ch Ikey
VZTUKBKUWSHDFM-CYBMUJFWSA-N
Is Chiral
0
Ob Score
25.140852525.14085325.141
Suppress
0
Tcm Name
厚朴厚朴;番荔枝;牛心番荔枝;有钩鹰爪;莲子;荷叶
Admet Bbb
0.236
Chi V 3 C
0.62298
Chi V 3 P
4.63343
Es Sum D O
0
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
2
Hbd Count
1
Iac Total
49.4347
Jurs Rasa
0.851860.85691
Jurs Rncg
0.23759
Jurs Rncs
5.804335.85524
Jurs Rpcg
0.35909
Jurs Rpcs
17.345918.2132
Jurs Rpsa
0.143080.14813
Jurs Sasa
400.904404.463
Jurs Tasa
341.518346.59
Jurs Tpsa
57.872959.3862
Num Atoms
20
Num Bonds
24
Num Rings
5
Shadow Xy
71.489871.7117
Shadow Xz
34.403134.8709
Shadow Yz
33.237733.2507
Shadow Nu
2.348112.3641
Tcm Name2
HOU PO;FAN LI ZHI;HE YE HOU PO;YOU GOU YING ZHAO;LIAN ZI;HE YE
V Adj Equ
211.744
V Adj Mag
268.078
Mol2 Path
/TCM_database/16.化湿药(9-9)/厚朴/structure/anonaine.mol2/TCM_database/2003_3d_all/518.mol2
Reference
6, 221, 625, 658, 3083
Chi V 3 Ch
0
Dipole Mag
5.222455.24508
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
11.414
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0315
Kappa 2 Am
3.91645
Kappa 3 Am
1.43522
Num Hdonors
1
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.842
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.664
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.652
Es Sum Sss N
0
Jurs Dpsa 1
-246.988-247.777
Jurs Dpsa 3
37.178137.2258
Jurs Fnsa 1
0.805320.80902
Jurs Fnsa 2
-1.07077-1.07568
Jurs Fnsa 3
-0.06723-0.06874
Jurs Fpsa 1
0.190970.19467
Jurs Fpsa 2
0.084350.08599
Jurs Fpsa 3
0.024120.02469
Jurs Pnsa 1
324.341325.725
Jurs Pnsa 2
-431.244-433.086
Jurs Pnsa 3
-27.1905-27.5559
Jurs Ppsa 1
76.563878.7375
Jurs Ppsa 3
9.669969.98769
Jurs Wnsa 1
130.03131.744
Jurs Wnsa 2
-172.888-175.167
Jurs Wnsa 3
-10.9975-11.0473
Jurs Wpsa 1
30.694831.8464
Jurs Wpsa 3
3.876724.03965
Num Pi Bonds
0
Tcm Name En
Magnolia officinalisOfficinal Magnolia;CustardappIe;Bullocksheart Custardapple;Uncinate Tailgrape*;Hindu Lotus Seed ;Hindu Lotus Leaf
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
30.67
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.511
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.414
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.832
Admet Ext Ppb
2.14354
Drug Likeness
0.794
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
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
24
Organic Count
20
Rad Of Gyration
2.691772.69629
Shadow Xyfrac
0.647070.64898
Shadow Xzfrac
0.720260.72222
Shadow Yzfrac
0.708770.70903
Strain Energy
32.6334.82
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
265.11
Molecular Sasa
447.299
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.590410.6839
Shadow Ylength
10.37310.4015
Shadow Zlength
4.510184.51921
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
1
Isomeric Smiles
C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Molecular Savol
394.156
Molecule Weight
265.33
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.25797
Admet Solubility
-4.78
Canonical Smiles
C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Herb Alias Names
1862-41-5(-)-AnonaineAnonain(-)-AnnonaineCHEBI:76(7ar)-6,7,7a,8-tetrahydro-5h-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline,6,7,7a,8-tetrahydro-, (7aR)-CHEMBL401798DTXSID00171865
Minimized Energy
10.7312.11
Molecular Weight
265.110
Molecular Volume
202.36206.82
Molecular Weight
265.307265.31 g/mol
Molecule Formula
C17H15NO2
Num Macro Chains
0
Molecular Formula
C17H15NO2
Molecular Formula
C17H15NO2
Molecular Formula
C17H15NO2
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
43.8001
Num Bridge Head Atoms
0
Num Chain Assemblies
0
Num Meso Stereo Atoms
0
Molecular Solubility
-4.065
Admet Ext Hepatotoxic
2.46573
Admet Unknown Alog P98
0
Molecular Surface Area
237.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
30.49
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.097
Admet Ext Ppb Applicability#Md
9.96594
Fda Maximum Daily Dose (Fdamdd)
0.979
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.779
Admet Ext Ppb Applicability#Mdpvalue
0.912333
Molecular Fractional Polar Surface Area
0.128
Admet Ext Hepatotoxic Applicability#Md
10.0816
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000512
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.075248
Quantitative Estimate Of Drug Likeness（Qed）
0.794