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Herb: 2Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9615
- Core Entity Id
- 13855
- Source Entity Count
- 1
- Preferred Name
- Actinodaphnine
- Name En
- Pubchem Id
- 160502
- Smiles Canonical
- COC1=C(C=C2CC3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O
- Molecular Formula
- C18H17NO4
- Molecular Weight
- 311.3370
- Inchikey
- VYJUHRAQPIBWNV-LBPRGKRZSA-N
- Inchi
- InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1
- Isomeric Smiles
- COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5394
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8470
- Polar Surface Area
- 59.9500
- Molecular Volume
- 239.4100
- Alogp
- 2.5730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Actinodaphnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Actinodaphnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Actinodaphnine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
actinodaphnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Actinodaphnine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Actinodaphnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
227M8EVC3T
Role
alias
Source
HERB_v2
Preferred
No
Name
227M8EVC3T
Role
alias
Source
itcmdb_public
Preferred
No
Name
517-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
517-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
ACTINODAPHNINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
ACTINODAPHNINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Actinodaphine
Role
alias
Source
HERB_v2
Preferred
No
Name
Actinodaphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Actinodaphoine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Actinodaphoine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2444
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2444
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-227M8EVC3T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-227M8EVC3T
Role
alias
Source
itcmdb_public
Preferred
No
Name
蜡质木姜子;无爷藤;月桂子;月桂叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LA ZHI MU JIANG ZI;WU YE TENG;YUE GUI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Waxy Litse*;Filiform Cassytha;Grecian Laurel Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Actinodaphnine(12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol227M8EVC3T517-69-1ACTINODAPHNINE [MI]ActinodaphineActinodaphoineCHEBI:2444UNII-227M8EVC3T蜡质木姜子;无爷藤;月桂子;月桂叶LA ZHI MU JIANG ZI;WU YE TENG;YUE GUI ZIWaxy Litse*;Filiform Cassytha;Grecian Laurel Fruit
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014641
Npass
NPC155442
Tcmid
585
Tcm Id
17234
Pub Chem
160502
Tcmbank
TCMBANKIN015722TCMBANKIN050920
Etcm Ingredient
Actinodaphnine
Itcmdb Generated
ITX-INGREDIENT-52D0768DDB03ITX-INGREDIENT-4B26506A0AC4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67531
Jx
1.79647
Jy
1.87139
Bic
0.72859
Cic
0.84825
Phi
2.88955
Sic
0.81248
Log D
2.237
Sc 0
23
Sc 1
27
Sc 2
41
Alog P
2.573
Chi 0
15.5517
Chi 1
11.2584
Chi 2
10.473
In Ch I
InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1
Mol Wt
311.337
Pmi X
217.315
Energy
46.8
Sc 3 C
10
Sc 3 P
62
Smiles
COC1=C(C=C2CC3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O
Zagreb
136
Chi 3 C
1.56342
Chi 3 P
9.78464
Chi V 0
12.8098
Chi V 1
7.84988
Chi V 2
6.20019
Kappa 1
15.2702
Kappa 2
5.77156
Kappa 3
2.28928
Mol Log P
2.5394
Sc 3 Ch
0
Alog P Mr
84.655
Chi 3 Ch
0
Dipole X
-1.97666
Dipole Y
-4.90946
Dipole Z
-0.22756
Iac Mean
1.50829
In Ch Ikey
VYJUHRAQPIBWNV-LBPRGKRZSA-N
Is Chiral
0
Tcm Name
蜡质木姜子;无爷藤;月桂子;月桂叶
Admet Bbb
-0.315
Chi V 3 C
0.74645
Chi V 3 P
5.02077
Es Sum D O
0
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
3
Hbd Count
2
Iac Total
60.3316
Jurs Rasa
0.73395
Jurs Rncg
0.19474
Jurs Rncs
9.26447
Jurs Rpcg
0.22949
Jurs Rpcs
10.9748
Jurs Rpsa
0.26604
Jurs Sasa
451.163
Jurs Tasa
331.132
Jurs Tpsa
120.031
Num Atoms
23
Num Bonds
27
Num Rings
5
Shadow Xy
83.3448
Shadow Xz
39.9679
Shadow Yz
34.2056
Shadow Nu
2.6402
Tcm Name2
LA ZHI MU JIANG ZI;WU YE TENG;YUE GUI ZI
V Adj Equ
251.567
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/175.mol2
Reference
6, 658, 4969
Chi V 3 Ch
0
Dipole Mag
5.29733
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
10.134
Es Sum Ss O
16.719
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6583
Kappa 2 Am
4.86589
Kappa 3 Am
1.85562
Num Hdonors
2
Num Chains
2
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
5.84
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.179
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
1.568
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.587
Es Sum Sss N
0
Jurs Dpsa 1
-160.849
Jurs Dpsa 3
56.4545
Jurs Fnsa 1
0.67826
Jurs Fnsa 2
-1.24741
Jurs Fnsa 3
-0.09564
Jurs Fpsa 1
0.32173
Jurs Fpsa 2
0.22237
Jurs Fpsa 3
0.02949
Jurs Pnsa 1
306.006
Jurs Pnsa 2
-562.783
Jurs Pnsa 3
-43.1464
Jurs Ppsa 1
145.157
Jurs Ppsa 3
13.3081
Jurs Wnsa 1
138.059
Jurs Wnsa 2
-253.907
Jurs Wnsa 3
-19.4661
Jurs Wpsa 1
65.4896
Jurs Wpsa 3
6.00411
Num Pi Bonds
0
Tcm Name En
Waxy Litse*;Filiform Cassytha;Grecian Laurel Fruit
Admet Psa 2 D
60.416
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.05
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.253
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.573
Admet Ext Ppb
-1.51313
Drug Likeness
0.847
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
24
Organic Count
23
Rad Of Gyration
2.94557
Shadow Xyfrac
0.67405
Shadow Xzfrac
0.71448
Shadow Yzfrac
0.73039
Strain Energy
35.87
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
311.116
Molecular Sasa
493.12
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1529
Shadow Ylength
10.1742
Shadow Zlength
4.603
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O
Molecular Savol
434.107
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.18519
Admet Solubility
-4.465
Canonical Smiles
COC1=C(C=C2CC3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O
Herb Alias Names
Actinodaphine517-69-1(+)-ActinodaphnineActinodaphoineUNII-227M8EVC3T227M8EVC3TCHEBI:2444ACTINODAPHNINE [MI](12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
Minimized Energy
10.93
Molecular Weight
311.120
Molecular Volume
239.41
Molecular Weight
311.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H17NO4
Molecular Formula
C18H17NO4
Molecular Formula
C18H17NO4
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
85.3323
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.463
Admet Ext Hepatotoxic
3.94921
Admet Unknown Alog P98
0
Molecular Surface Area
284.07
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
5
Molecular Polar Surface Area
59.95
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.173
Admet Ext Ppb Applicability#Md
9.9195
Fda Maximum Daily Dose (Fdamdd)
0.983
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3536
Admet Ext Ppb Applicability#Mdpvalue
0.922098
Molecular Fractional Polar Surface Area
0.211
Admet Ext Hepatotoxic Applicability#Md
9.96097
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.068037
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.097857
Quantitative Estimate Of Drug Likeness（Qed）
0.847