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
- 40132
- Core Entity Id
- 80459
- Source Entity Count
- 1
- Preferred Name
- 20-o-beta-glucopyranosyl 18-hydroxycampto-thecin
- Name En
- Pubchem Id
- 10815559
- Smiles Canonical
- CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C26H26N2O9
- Molecular Weight
- 510.4990
- Inchikey
- PWBVJDZNUOVIOE-FATQUBODSA-N
- Inchi
- InChI=1S/C26H26N2O9/c1-2-26(37-24-22(32)21(31)20(30)18(10-29)36-24)15-8-17-19-13(7-12-5-3-4-6-16(12)27-19)9-28(17)23(33)14(15)11-35-25(26)34/h3-8,18,20-22,24,29-32H,2,9-11H2,1H3/t18-,20-,21+,22-,24+,26+/m1/s1
- Isomeric Smiles
- CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0962
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
20-O--beta-Glucopyranosyl 18-hydroxycamptothecin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
20-o-beta-glucopyranosyl 18-hydroxycampto-thecin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
20-o-beta-glucopyranosyl 18-hydroxycampto-thecin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL605085
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL605085
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
20-O--beta-Glucopyranosyl 18-hydroxycamptothecinSCHEMBL605085
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003433
Tcmid
8666
Pub Chem
10815559
Etcm Ingredient
20-O--beta-Glucopyranosyl 18-hydroxycamptothecin
Itcmdb Generated
ITX-INGREDIENT-E532A1010BC6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H26N2O9/c1-2-26(37-24-22(32)21(31)20(30)18(10-29)36-24)15-8-17-19-13(7-12-5-3-4-6-16(12)27-19)9-28(17)23(33)14(15)11-35-25(26)34/h3-8,18,20-22,24,29-32H,2,9-11H2,1H3/t18-,20-,21+,22-,24+,26+/m1/s1
Mol Wt
510.4990000000002
Mol Log P
-0.0961999999999999
In Ch Ikey
PWBVJDZNUOVIOE-FATQUBODSA-N
Num Hdonors
4
Drug Likeness
0.273
Num Hacceptors
11
Isomeric Smiles
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
SCHEMBL605085
Molecular Weight
526.160
Molecular Formula
C26H26N2O10
Molecular Formula
C26H26N2O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.174
Quantitative Estimate Of Drug Likeness（Qed）
0.199