Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16730
- Core Entity Id
- 21766
- Source Entity Count
- 1
- Preferred Name
- Deoxycamptothecin
- Name En
- Pubchem Id
- 266552
- Smiles Canonical
- CCC1C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2
- Molecular Formula
- C20H16N2O3
- Molecular Weight
- 332.3590
- Inchikey
- PEZXVOHRDBYBFR-UHFFFAOYSA-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
- Isomeric Smiles
- CCC1C2=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
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deoxycamptothecin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxycamptothecin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deoxycamptothecin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deoxycamptothecin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
蟋蟀
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
4-ethyl-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
4-ethyl-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
CHEMBL1975782
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1975782
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camptothecin-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camptothecin-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_000126
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_000126
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC105132
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC105132
Role
alias
Source
HERB_v2
Preferred
No
Name
PEZXVOHRDBYBFR-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
PEZXVOHRDBYBFR-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5803262
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5803262
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蟋蟀XI SHUCommon Camptotheac4-ethyl-1,12-dihydro-14h-pyrano[3',4':6,7]indolizino[1,2-b]-quinoline-3,14(4h)-dioneCHEMBL1975782Camptothecin-OHNCI60_000126NSC105132PEZXVOHRDBYBFR-UHFFFAOYSA-NSCHEMBL5803262
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023353
Npass
NPC28848
Tcmid
5156
Pub Chem
266552
Tcmbank
TCMBANKIN039346TCMBANKIN060749
Etcm Ingredient
Deoxycamptothecin
Itcmdb Generated
ITX-INGREDIENT-5E440F7BE302
Attributes
Merged source attributes and domain-specific metadata.
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
Mol Wt
332.359
Smiles
CCC1C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2
Mol Log P
2.975600000000002
In Ch Ikey
PEZXVOHRDBYBFR-UHFFFAOYSA-N
Ob Score
50.014969
Tcm Name
蟋蟀
Tcm Name2
XI SHU
Mol2 Path
/TCM_database/2007_3d_all/05157.mol2
Reference
6, 1521
Num Hdonors
0
Tcm Name En
Common Camptotheac
Drug Likeness
0.503
Num Hacceptors
5
Isomeric Smiles
CCC1C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2
Canonical Smiles
CCC1C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2
Herb Alias Names
Camptothecin-OHNSC105132SCHEMBL5803262CHEMBL1975782PEZXVOHRDBYBFR-UHFFFAOYSA-NNSC-105132NCI60_0001264-ethyl-1,12-dihydro-14h-pyrano[3',4':6,7]indolizino[1,2-b]-quinoline-3,14(4h)-dione
Molecular Weight
332.120
Molecular Weight
332.38 g/mol332.4 g/mol
Molecular Formula
C20H16N2O3
Molecular Formula
C20H16N2O3
Molecular Formula
C20H16N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.937
Quantitative Estimate Of Drug Likeness（Qed）
0.503