Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10815
- Core Entity Id
- 15184
- Source Entity Count
- 1
- Preferred Name
- Angeloylpodophyllotoxin
- Name En
- Pubchem Id
- 102088115
- Smiles Canonical
- CC=C(C)C(=O)OC1C2COC(=O)C2C(C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
- Molecular Formula
- C27H28O9
- Molecular Weight
- 496.5120
- Inchikey
- HNLUKMPUUDEEQB-KOOYKLTJSA-N
- Inchi
- InChI=1S/C27H28O9/c1-6-13(2)26(28)36-24-16-10-19-18(34-12-35-19)9-15(16)22(23-17(24)11-33-27(23)29)14-7-20(30-3)25(32-5)21(8-14)31-4/h6-10,17,22-24H,11-12H2,1-5H3/b13-6-/t17-,22+,23-,24-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.9263
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Angeloylpodophyllotoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Angeloylpodophyllotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Angeloylpodophyllotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
angeloylpodophyllotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL16540904
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16540904
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL16540904
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016118
Tcmid
1232
Pub Chem
102088115
Tcmbank
TCMBANKIN039556
Etcm Ingredient
Angeloylpodophyllotoxin
Itcmdb Generated
ITX-INGREDIENT-5E396DAE1164
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H28O9/c1-6-13(2)26(28)36-24-16-10-19-18(34-12-35-19)9-15(16)22(23-17(24)11-33-27(23)29)14-7-20(30-3)25(32-5)21(8-14)31-4/h6-10,17,22-24H,11-12H2,1-5H3/b13-6-/t17-,22+,23-,24-/m0/s1
Mol Wt
496.5120000000003
Smiles
CC=C(C)C(=O)OC1C2COC(=O)C2C(C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
Mol Log P
3.926300000000003
In Ch Ikey
HNLUKMPUUDEEQB-KOOYKLTJSA-N
Mol2 Path
/TCM_database/2007_3d_all/01232.mol2
Reference
5499
Num Hdonors
0
Drug Likeness
0.435
Num Hacceptors
9
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
Canonical Smiles
CC=C(C)C(=O)OC1C2COC(=O)C2C(C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
Herb Alias Names
SCHEMBL16540904
Molecular Weight
496.170
Molecular Formula
C27H28O9
Molecular Formula
C27H28O9
Molecular Formula
C27H28O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.949
Quantitative Estimate Of Drug Likeness（Qed）
0.435