ITCMDBv1
IngredientID 9181

9-Methoxycamptothecin

C21H18N2O5

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 5Ingredient: 1Target: 6Links: 16
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9181
Core Entity Id
13371
Source Entity Count
1
Preferred Name
Methyoxycamptothecine
Name En
9-Methoxycamptothecin
Pubchem Id
123617
Smiles Canonical
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC=C(C5=C4)OC)O
Molecular Formula
C21H18N2O5
Molecular Weight
378.3840
Inchikey
XVMZDZFTCKLZTF-NRFANRHFSA-N
Inchi
InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1
Isomeric Smiles
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5OC)N=C4C3=C2)O
Cas Id
Ob Score
Mol Logp
2.0882
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.5370
Polar Surface Area
88.9600
Molecular Volume
293.9500
Alogp
1.7290

Names

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

Name
9-Methoxycamptothecin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9-methoxycamptothecin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9-methoxycamptothecin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-methoxycamptothecin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyoxycamptothecine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyoxycamptothecine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyoxycamptothecine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蟋蟀; 喜树; 硫球蛇根草; 海氏狗牙花; 蛇根草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI SHU; LIU QIU SHE GEN CAO; HAI SHI GOU YA HUA; SHE GEN CAO; HAI SHI GOU YA HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Camptotheac; Liukiu Ophiorrhiza*; Heyne .Ervatamia*; Common Ophiorrhiza; Medicinal Ervatamia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(19S)-19-ethyl-19-hydroxy-8-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(19S)-19-ethyl-19-hydroxy-8-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-4-ethyl-4-hydroxy-10-methoxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-4-ethyl-4-hydroxy-10-methoxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
39026-92-1
Role
alias
Source
HERB_v2
Preferred
No
Name
39026-92-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Methoxycamptothecin
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Methoxycamptothecin
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-methoxy-camptothecin
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL522112
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL522112
Role
alias
Source
HERB_v2
Preferred
No
Name
Camptothecin, 9-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Camptothecin, 9-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-176323
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC176323
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

9-Methoxycamptothecin蟋蟀; 喜树; 硫球蛇根草; 海氏狗牙花; 蛇根草XI SHU; LIU QIU SHE GEN CAO; HAI SHI GOU YA HUA; SHE GEN CAO; HAI SHI GOU YA HUACommon Camptotheac; Liukiu Ophiorrhiza*; Heyne .Ervatamia*; Common Ophiorrhiza; Medicinal Ervatamia(19S)-19-ethyl-19-hydroxy-8-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione(S)-4-ethyl-4-hydroxy-10-methoxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione39026-92-19-methoxy-camptothecinCHEMBL522112Camptothecin, 9-methoxy-NSC-176323NSC176323

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014128HBIN035472
Npass
NPC128115NPC42856
Tcmid
138572381237403
Tcm Id
2666
Pub Chem
123617
Tcmbank
TCMBANKIN005456TCMBANKIN031951TCMBANKIN052240
Etcm Ingredient
9-Methoxycamptothecin
Itcmdb Generated
ITX-INGREDIENT-96847CF9B151ITX-INGREDIENT-F97D6DC5792B

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.28039
Jx
1.63637
Jy
1.71105
Bic
0.79634
Cic
0.52696
Phi
3.57916
Sic
0.89038
Log D
2.004
Sc 0
28
Sc 1
32
Sc 2
50
Alog P
1.729
Chi 0
19.629
Chi 1
13.4569
Chi 2
12.7692
In Ch I
InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1
Mol Wt
378.3840000000001
Pmi X
167.583
Energy
54.75
Sc 3 C
15
Sc 3 P
75
Smiles
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC=C(C5=C4)OC)OCCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5OC)N=C4C3=C2)OO1C([H])([H])C(C(=O)N(C([H])([H])c(c([H])c(c([H])c(OC([H])([H])[H])c([H])c2[H])c2n3)c34)C4=C5[H])=C5[C@@](C([H])([H])C([H])([H])[H])(O[H])C1=O
Zagreb
164
Chi 3 C
2.45564
Chi 3 P
12.3478
Chi V 0
15.4827
Chi V 1
9.10818
Chi V 2
7.15779
Kappa 1
19.9336
Kappa 2
7.30079
Kappa 3
3.00444
Mol Log P
2.0882
Sc 3 Ch
0
Alog P Mr
100.955
Chi 3 Ch
0
Dipole X
0.5441
Dipole Y
-6.44207
Dipole Z
1.36772
Iac Mean
1.5908
In Ch Ikey
XVMZDZFTCKLZTF-NRFANRHFSA-N
Is Chiral
0
Tcm Name
蟋蟀; 喜树; 硫球蛇根草; 海氏狗牙花; 蛇根草
Admet Bbb
-1.01
Chi V 3 C
1.06776
Chi V 3 P
5.71473
Es Sum D O
25.284
Es Sum T N
0
E Adj Equ
472.598
E Adj Mag
664.386
Hba Count
5
Hbd Count
0
Iac Total
73.1769
Jurs Rasa
0.67417
Jurs Rncg
0.16208
Jurs Rncs
5.21012
Jurs Rpcg
0.2374
Jurs Rpcs
1.37613
Jurs Rpsa
0.32582
Jurs Sasa
550.635
Jurs Tasa
371.226
Jurs Tpsa
179.409
Num Atoms
28
Num Bonds
32
Num Rings
5
Shadow Xy
100.512
Shadow Xz
56.6896
Shadow Yz
33.9191
Shadow Nu
3.16745
Tcm Name2
XI SHU; LIU QIU SHE GEN CAO; HAI SHI GOU YA HUA; SHE GEN CAO; HAI SHI GOU YA HUA
V Adj Equ
319.798
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/5366.mol2
Reference
5, 6, 658, 4527
Chi V 3 Ch
0
Dipole Mag
6.60809
Es Sum Aa N
4.742
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.876
Es Sum Ss O
10.364
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.2435
Kappa 2 Am
5.81184
Kappa 3 Am
2.27562
Num Hdonors
1
Num Chains
5
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
7.607
Es Sum Aa Nh
0
Es Sum Aaa C
1.704
Es Sum Aas C
2.336
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.717
Es Sum Dss C
0.284
Es Sum S Ch3
3.3
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.626
Jurs Dpsa 1
-190.761
Jurs Dpsa 3
70.6994
Jurs Fnsa 1
0.67321
Jurs Fnsa 2
-1.55665
Jurs Fnsa 3
-0.1048
Jurs Fpsa 1
0.32678
Jurs Fpsa 2
0.4102
Jurs Fpsa 3
0.02359
Jurs Pnsa 1
370.698
Jurs Pnsa 2
-857.144
Jurs Pnsa 3
-57.7064
Jurs Ppsa 1
179.937
Jurs Ppsa 3
12.993
Jurs Wnsa 1
204.119
Jurs Wnsa 2
-471.973
Jurs Wnsa 3
-31.7752
Jurs Wpsa 1
99.0795
Jurs Wpsa 3
7.15437
Num Pi Bonds
0
Tcm Name En
Common Camptotheac; Liukiu Ophiorrhiza*; Heyne .Ervatamia*; Common Ophiorrhiza; Medicinal Ervatamia
Admet Psa 2 D
87.89
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.382
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.811
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
1.729
Admet Ext Ppb
-13.6751
Drug Likeness
0.537
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
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
2
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
25
Organic Count
28
Rad Of Gyration
4.14806
Shadow Xyfrac
0.57379
Shadow Xzfrac
0.61212
Shadow Yzfrac
0.61332
Strain Energy
35.43
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
378.122
Molecular Sasa
542.935
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1272
Shadow Ylength
10.2277
Shadow Zlength
5.40724
Admet Bbb Level
3
Isomeric Smiles
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5OC)N=C4C3=C2)O
Molecular Savol
480.929
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.14665
Admet Solubility
-3.894
Canonical Smiles
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5OC)N=C4C3=C2)O
Herb Alias Names
39026-92-1Camptothecin, 9-methoxy-NSC176323NSC-176323(19S)-19-ethyl-19-hydroxy-8-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione(S)-4-ethyl-4-hydroxy-10-methoxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dioneNSC 176323CAMPTOTHECIN,9-METHOXYCHEMBL522112
Minimized Energy
19.32
Molecular Weight
378.120
Molecular Volume
293.95
Molecular Weight
0378.378378.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H18N2O5
Molecular Formula
C21H18N2O5
Molecular Formula
C21H18N2O5
Num Rotatable Bonds
2
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
127.243
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.372
Admet Ext Hepatotoxic
-0.272456
Admet Unknown Alog P98
0
Molecular Surface Area
360.13
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
88.96
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.234
Admet Ext Ppb Applicability#Md
14.8674
Fda Maximum Daily Dose (Fdamdd)
0.904
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.4911
Admet Ext Ppb Applicability#Mdpvalue
0.000001
Molecular Fractional Polar Surface Area
0.247
Admet Ext Hepatotoxic Applicability#Md
14.9045
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.537