ITCMDBv1
IngredientID 16731

Deoxycamptothecine

C20H16N2O3

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Herb: 3Ingredient: 1Target: 15Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16731
Core Entity Id
21767
Source Entity Count
1
Preferred Name
Deoxycamptothecine
Name En
Pubchem Id
169724
Smiles Canonical
CC[C@@H]1C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
Molecular Formula
C20H16N2O3
Molecular Weight
332.3590
Inchikey
PEZXVOHRDBYBFR-CYBMUJFWSA-N
Inchi
InChI=1S/C20H16N2O3/c1-2-13-14-8-17-18-12(7-11-5-3-4-6-16(11)21-18)9-22(17)19(23)15(14)10-25-20(13)24/h3-8,13H,2,9-10H2,1H3/t13-/m1/s1
Isomeric Smiles
CC[C@@H]1C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2
Cas Id
Ob Score
50.0150
Mol Logp
2.9756
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.5030
Polar Surface Area
59.5000
Molecular Volume
253.8100
Alogp
2.4810

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Deoxycamptothecine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxycamptothecine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deoxycamptothecine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deoxycamptothecine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deoxycamptothecine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
喜树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Camptotheac
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(19R)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(19R)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-4-Ethyl-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-4-Ethyl-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
20-deoxy camptothecin
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-deoxy camptothecin
Role
alias
Source
HERB_v2
Preferred
No
Name
35903-41-4
Role
alias
Source
HERB_v2
Preferred
No
Name
35903-41-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL71339
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL71339
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30189478
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30189478
Role
alias
Source
HERB_v2
Preferred
No
Name
PEZXVOHRDBYBFR-CYBMUJFWSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
PEZXVOHRDBYBFR-CYBMUJFWSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5803265
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5803265
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Deoxycamptothecin
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Deoxycamptothecin
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

喜树XI SHUCommon Camptotheac(19R)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione(R)-4-Ethyl-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-, (R)-20-deoxy camptothecin35903-41-4CHEMBL71339DTXSID30189478PEZXVOHRDBYBFR-CYBMUJFWSA-NSCHEMBL5803265alpha-Deoxycamptothecin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023354
Npass
NPC14325
Tcmid
23348
Tcmsp
MOL008209
Sym Map
SMIT09526SMIT18340
Tcm Id
5009
Pub Chem
169724
Tcmbank
TCMBANKIN007187
Etcm Ingredient
Deoxycamptothecine
Itcmdb Generated
ITX-INGREDIENT-2612C0086655ITX-INGREDIENT-92E989C40ED4

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.08385
Jx
1.65922
Jy
1.71993
Bic
0.77539
Cic
0.55999
Phi
2.96772
Sic
0.87941
Log D
2.756
Sc 0
25
Sc 1
29
Sc 2
44
Alog P
2.481
Chi 0
17.129
Chi 1
12.169
Chi 2
11.3126
In Ch I
InChI=1S/C20H16N2O3/c1-2-13-14-8-17-18-12(7-11-5-3-4-6-16(11)21-18)9-22(17)19(23)15(14)10-25-20(13)24/h3-8,13H,2,9-10H2,1H3/t13-/m1/s1
Mol Wt
332.359
Pmi X
148.805
Energy
53.69
Sc 3 C
11
Sc 3 P
66
Smiles
c12c(nc(C(=C([H])C([C@]([H])(C([H])([H])C([H])([H])[H])C(=O)OC3([H])[H])=C3C4=O)N4C5([H])[H])c5c1[H])c([H])c([H])c([H])c2[H]
Zagreb
146
Chi 3 C
1.74464
Chi 3 P
10.6798
Chi V 0
13.7819
Chi V 1
8.49356
Chi V 2
6.61211
Kappa 1
17.1225
Kappa 2
6.55785
Kappa 3
2.66666
Mol Log P
2.975600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
93.092
Chi 3 Ch
0
Dipole X
0.08287
Dipole Y
-4.76139
Dipole Z
0.47526
Iac Mean
1.52356
In Ch Ikey
PEZXVOHRDBYBFR-CYBMUJFWSA-N
Is Chiral
0
Ob Score
50.0149685450.015
Suppress
1
Tcm Name
喜树
Admet Bbb
-0.307
Chi V 3 C
0.81699
Chi V 3 P
5.23572
Es Sum D O
25.052
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
4
Hbd Count
0
Iac Total
62.4662
Jurs Rasa
0.74691
Jurs Rncg
0.17514
Jurs Rncs
3.45296
Jurs Rpcg
0.271
Jurs Rpcs
2.02907
Jurs Rpsa
0.25308
Jurs Sasa
497.011
Jurs Tasa
371.226
Jurs Tpsa
125.786
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
92.4633
Shadow Xz
47.9969
Shadow Yz
31.0333
Shadow Nu
3.56256
Tcm Name2
XI SHU
V Adj Equ
278.592
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/2161.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.78576
Es Sum Aa N
4.781
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
5.22
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5444
Kappa 2 Am
5.10114
Kappa 3 Am
1.95895
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
10.041
Es Sum Aa Nh
0
Es Sum Aaa C
1.975
Es Sum Aas C
1.88
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.971
Es Sum Dss C
1.896
Es Sum S Ch3
1.936
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.751
Jurs Dpsa 1
-254.036
Jurs Dpsa 3
54.358
Jurs Fnsa 1
0.75556
Jurs Fnsa 2
-1.33934
Jurs Fnsa 3
-0.08746
Jurs Fpsa 1
0.24443
Jurs Fpsa 2
0.24237
Jurs Fpsa 3
0.02191
Jurs Pnsa 1
375.524
Jurs Pnsa 2
-665.663
Jurs Pnsa 3
-43.4671
Jurs Ppsa 1
121.488
Jurs Ppsa 3
10.8909
Jurs Wnsa 1
186.64
Jurs Wnsa 2
-330.842
Jurs Wnsa 3
-21.6036
Jurs Wpsa 1
60.3807
Jurs Wpsa 3
5.41292
Num Pi Bonds
0
Tcm Name En
Common Camptotheac
Admet Psa 2 D
58.145
Es Count Aa N
1
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.195
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.369
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.481
Admet Ext Ppb
-6.19647
Drug Likeness
0.503
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
5
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
25
Organic Count
25
Rad Of Gyration
4.08988
Shadow Xyfrac
0.59215
Shadow Xzfrac
0.73317
Shadow Yzfrac
0.70804
Strain Energy
32.42
Es Count Ss Ch2
3
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
332.116
Molecular Sasa
503.768
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2716
Shadow Ylength
10.2246
Shadow Zlength
4.28667
Admet Bbb Level
2
Isomeric Smiles
CC[C@@H]1C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2
Molecular Savol
446.938
Molecule Weight
332.38
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.19753
Admet Solubility
-4.839
Canonical Smiles
CCC1C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2
Herb Alias Names
(R)-4-Ethyl-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione35903-41-41H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-, (R)-alpha-Deoxycamptothecin20-deoxy camptothecinCHEMBL71339SCHEMBL5803265DTXSID30189478PEZXVOHRDBYBFR-CYBMUJFWSA-N(19R)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
Minimized Energy
21.27
Molecular Weight
332.120
Molecular Volume
253.81
Molecular Weight
332.353
Num Macro Chains
0
Molecular Formula
C20H16N2O3
Molecular Formula
C20H16N2O3
Molecular Formula
C20H16N2O3
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
9526.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
85.7112
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.656
Admet Ext Hepatotoxic
-0.470125
Admet Unknown Alog P98
0
Molecular Surface Area
311.13
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
59.5
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.17
Admet Ext Ppb Applicability#Md
14.5144
Fda Maximum Daily Dose (Fdamdd)
0.937
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8794
Admet Ext Ppb Applicability#Mdpvalue
9e-06
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
14.237
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.503