Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 7Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28114
- Core Entity Id
- 34435
- Source Entity Count
- 1
- Preferred Name
- O-acetylcamptothecin
- Name En
- Pubchem Id
- 9886692
- Smiles Canonical
- CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)C
- Molecular Formula
- C22H18N2O5
- Molecular Weight
- 390.3950
- Inchikey
- ASVIEXKOXDCZDF-QFIPXVFZSA-N
- Inchi
- InChI=1S/C22H18N2O5/c1-3-22(29-12(2)25)16-9-18-19-14(8-13-6-4-5-7-17(13)23-19)10-24(18)20(26)15(16)11-28-21(22)27/h4-9H,3,10-11H2,1-2H3/t22-/m0/s1
- Isomeric Smiles
- CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6504
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
20-O-Acetylcamptothecin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
20-o-acetylcamptothecin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20-o-acetylcamptothecin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20-o-acetylcamptothecin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
O-acetylcamptothecin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
O-acetylcamptothecin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
o-acetylcamptothecin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1V364427UG
Role
alias
Source
HERB_v2
Preferred
No
Name
1V364427UG
Role
alias
Source
itcmdb_public
Preferred
No
Name
20(S)-camptothecin acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
20(S)-camptothecin acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
20-O-ACETYLCAMPTOTHECIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-O-ACETYLCAMPTOTHECIN
Role
alias
Source
HERB_v2
Preferred
No
Name
CAMPTOTHECIN ACETATE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAMPTOTHECIN ACETATE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CAMPTOTHECIN ACETATE, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 95382
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 95382
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-ACETYLCAMPTOTHECINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-ACETYLCAMPTOTHECINE
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Acetylcamptothecin
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Acetylcamptothecin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1V364427UG
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1V364427UG
Role
alias
Source
itcmdb_public
Preferred
No
Name
camptothecin acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
20-O-Acetylcamptothecin1V364427UG20(S)-camptothecin acetateCAMPTOTHECIN ACETATE [MI]CAMPTOTHECIN ACETATE, (+)-NSC 95382O-ACETYLCAMPTOTHECINEUNII-1V364427UGcamptothecin acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003429HBIN037623
Npass
NPC311858
Tcmid
341
Tcm Id
21250
Pub Chem
9886692
Tcmbank
TCMBANKIN027642TCMBANKIN041237
Etcm Ingredient
20-O-Acetylcamptothecin
Itcmdb Generated
ITX-INGREDIENT-615588B703E4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H18N2O5/c1-3-22(29-12(2)25)16-9-18-19-14(8-13-6-4-5-7-17(13)23-19)10-24(18)20(26)15(16)11-28-21(22)27/h4-9H,3,10-11H2,1-2H3/t22-/m0/s1
Mol Wt
390.3950000000002
Smiles
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)C
Mol Log P
2.650400000000001
In Ch Ikey
ASVIEXKOXDCZDF-QFIPXVFZSA-N
Mol2 Path
/TCM_database/2007_3d_all/00341.mol2
Reference
4097
Num Hdonors
0
Drug Likeness
0.489
Num Hacceptors
7
Isomeric Smiles
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)C
Canonical Smiles
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)C
Herb Alias Names
camptothecin acetateO-AcetylcamptothecinUNII-1V364427UGNSC 953821V364427UGO-ACETYLCAMPTOTHECINE20(S)-camptothecin acetateCAMPTOTHECIN ACETATE [MI]CAMPTOTHECIN ACETATE, (+)-
Molecular Weight
390.120
Molecular Weight
390.4 g/mol
Molecular Formula
C22H18N2O5
Molecular Formula
C22H18N2O5
Molecular Formula
C22H18N2O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.922
Quantitative Estimate Of Drug Likeness（Qed）
0.489