ITCMDBv1
IngredientID 37504

10-methoxycamptothecin

C21H18N2O5

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Herb: 3Ingredient: 1Target: 8Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37504
Core Entity Id
56369
Source Entity Count
1
Preferred Name
10-methoxycamptothecin
Name En
Pubchem Id
97283
Smiles Canonical
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)OC)O
Molecular Formula
C21H18N2O5
Molecular Weight
378.3840
Inchikey
KLFJSYOEEYWQMR-NRFANRHFSA-N
Inchi
InChI=1S/C21H18N2O5/c1-3-21(26)15-8-17-18-12(6-11-7-13(27-2)4-5-16(11)22-18)9-23(17)19(24)14(15)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=C(C3=C2)N=C5C=CC(=CC5=C4)OC)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
10-Methoxycamptothecin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-Methoxycamptothecin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-methoxycamptothecin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-methoxycamptothecin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-methoxycamptothecine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-methoxycamptothecine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蛇根草;蟋蟀;硫球蛇根草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE GEN CAO;XI SHU;LIU QIU SHE GEN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Ophiorrhiza;Common Camptotheac;Liukiu Ophiorrhiza*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Methoxycamptothecin
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Methoxycamptothecin
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Methoxycamptothecine
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Methoxycamptothecine
Role
alias
Source
HERB_v2
Preferred
No
Name
19685-10-0
Role
alias
Source
HERB_v2
Preferred
No
Name
19685-10-0
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-4-hydroxy-9-methoxy-, (S)-
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-4-hydroxy-9-methoxy-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAMPTOTHECIN,10-METHOXY
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAMPTOTHECIN,10-METHOXY
Role
alias
Source
HERB_v2
Preferred
No
Name
Camptothecin, methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camptothecin, methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Camptothecine, 10-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Camptothecine, 10-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methoxycamptothecin
Role
alias
Source
HERB_v2
Preferred
No
Name
Methoxycamptothecin
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 111533
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 111533
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

10-methoxycamptothecine蛇根草;蟋蟀;硫球蛇根草SHE GEN CAO;XI SHU;LIU QIU SHE GEN CAOCommon Ophiorrhiza;Common Camptotheac;Liukiu Ophiorrhiza*(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione19685-10-01H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-9-methoxy-, (S)-CAMPTOTHECIN,10-METHOXYCamptothecin, methoxy-Camptothecine, 10-methoxy-MethoxycamptothecinNSC 111533

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000162HBIN000163
Npass
NPC303320
Tcmid
13856
Tcm Id
213529424
Pub Chem
97283
Tcmbank
TCMBANKIN053754TCMBANKIN060724
Etcm Ingredient
10-Methoxycamptothecin
Itcmdb Generated
ITX-INGREDIENT-196A98737384ITX-INGREDIENT-36A433084FF7

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.45021
Jx
1.66159
Jy
1.73828
Bic
0.82794
Cic
0.35714
Phi
3.57916
Sic
0.9257
Log D
2.004
Sc 0
28
Sc 1
32
Sc 2
50
Alog P
1.729
Chi 0
19.629
Chi 1
13.4737
Chi 2
12.6849
In Ch I
InChI=1S/C21H18N2O5/c1-3-21(26)15-8-17-18-12(6-11-7-13(27-2)4-5-16(11)22-18)9-23(17)19(24)14(15)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1
Mol Wt
378.3840000000001
Pmi X
175.596
Energy
54.7
Sc 3 C
15
Sc 3 P
76
Smiles
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)OC)OO1C([H])([H])C(C(=O)N(C([H])([H])c(c([H])c(c(OC([H])([H])[H])c([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
2.3876
Chi 3 P
12.3766
Chi V 0
15.4827
Chi V 1
9.11416
Chi V 2
7.12612
Kappa 1
19.9336
Kappa 2
7.30079
Kappa 3
2.9259
Mol Log P
2.0882
Sc 3 Ch
0
Alog P Mr
100.955
Chi 3 Ch
0
Dipole X
-0.22947
Dipole Y
-4.22796
Dipole Z
1.34498
Iac Mean
1.5908
In Ch Ikey
KLFJSYOEEYWQMR-NRFANRHFSA-N
Is Chiral
0
Tcm Name
蛇根草;蟋蟀;硫球蛇根草
Admet Bbb
-1.01
Chi V 3 C
1.04748
Chi V 3 P
5.73189
Es Sum D O
25.31
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
0.68328
Jurs Rncg
0.15963
Jurs Rncs
5.13135
Jurs Rpcg
0.23027
Jurs Rpcs
1.33482
Jurs Rpsa
0.31671
Jurs Sasa
547.537
Jurs Tasa
374.124
Jurs Tpsa
173.413
Num Atoms
28
Num Bonds
32
Num Rings
5
Shadow Xy
100.585
Shadow Xz
55.4877
Shadow Yz
33.6902
Shadow Nu
3.09811
Tcm Name2
SHE GEN CAO;XI SHU;LIU QIU SHE GEN CAO
V Adj Equ
319.798
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/5367.mol2
Reference
6, 658, 1521, 4527
Chi V 3 Ch
0
Dipole Mag
4.44266
Es Sum Aa N
4.75
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.884
Es Sum Ss O
10.514
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.2435
Kappa 2 Am
5.81184
Kappa 3 Am
2.21381
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
7.598
Es Sum Aa Nh
0
Es Sum Aaa C
1.624
Es Sum Aas C
2.288
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.713
Es Sum Dss C
0.262
Es Sum S Ch3
3.296
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.622
Jurs Dpsa 1
-184.765
Jurs Dpsa 3
69.9656
Jurs Fnsa 1
0.66872
Jurs Fnsa 2
-1.57
Jurs Fnsa 3
-0.10349
Jurs Fpsa 1
0.33127
Jurs Fpsa 2
0.42871
Jurs Fpsa 3
0.02429
Jurs Pnsa 1
366.151
Jurs Pnsa 2
-859.628
Jurs Pnsa 3
-56.6642
Jurs Ppsa 1
181.386
Jurs Ppsa 3
13.3015
Jurs Wnsa 1
200.481
Jurs Wnsa 2
-470.678
Jurs Wnsa 3
-31.0257
Jurs Wpsa 1
99.3157
Jurs Wpsa 3
7.28305
Num Pi Bonds
0
Tcm Name En
Common Ophiorrhiza;Common Camptotheac;Liukiu Ophiorrhiza*
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
0.363
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.815
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
1.729
Admet Ext Ppb
-17.2444
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
4.11969
Shadow Xyfrac
0.59453
Shadow Xzfrac
0.61267
Shadow Yzfrac
0.61694
Strain Energy
34.9
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
16.7507
Shadow Ylength
10.1
Shadow Zlength
5.40674
Admet Bbb Level
3
Isomeric Smiles
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)OC)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
-2.92242
Admet Solubility
-3.903
Canonical Smiles
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)OC)O
Herb Alias Names
19685-10-0Camptothecin, methoxy-Methoxycamptothecin10-MethoxycamptothecineCamptothecine, 10-methoxy-NSC 111533(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dioneCAMPTOTHECIN,10-METHOXY1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-9-methoxy-, (S)-
Minimized Energy
19.8
Molecular Weight
378.120
Molecular Volume
293.95
Molecular Weight
378.378378.4 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
-3.324
Admet Ext Hepatotoxic
-0.545439
Admet Unknown Alog P98
0
Molecular Surface Area
360.09
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
15.2276
Fda Maximum Daily Dose (Fdamdd)
0.943
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
21.8055
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.247
Admet Ext Hepatotoxic Applicability#Md
14.766
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.537