Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13482
- Core Entity Id
- 18155
- Source Entity Count
- 1
- Preferred Name
- Calotropagenin
- Name En
- Pubchem Id
- 14134976
- Smiles Canonical
- CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5C3(CC(C(C5)O)O)C=O
- Molecular Formula
- C23H32O6
- Molecular Weight
- 404.5030
- Inchikey
- VRDLGTLMAZPOMK-CSWSNCTRSA-N
- Inchi
- InChI=1S/C23H32O6/c1-21-6-4-16-17(3-2-14-9-18(25)19(26)10-22(14,16)12-24)23(21,28)7-5-15(21)13-8-20(27)29-11-13/h8,12,14-19,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16-,17+,18+,19+,21+,22+,23-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@H]5[C@@]3(C[C@H]([C@@H](C5)O)O)C=O
- Cas Id
- Ob Score
- Mol Logp
- 1.7541
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calotropagenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Calotropagenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calotropagenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
calotropagenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,5S,8R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,5S,8R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL495033
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL495033
Role
alias
Source
itcmdb_public
Preferred
No
Name
莲生桂子花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN SHENG GUI ZI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BIoodfIower MiIkweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R,5S,8R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehydeCHEMBL495033莲生桂子花LIAN SHENG GUI ZI HUABIoodfIower MiIkweed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019413
Npass
NPC196931
Tcmid
2996
Pub Chem
14134976
Tcmbank
TCMBANKIN016432TCMBANKIN055310
Etcm Ingredient
Calotropagenin
Itcmdb Generated
ITX-INGREDIENT-6416E93026C4ITX-INGREDIENT-6C090365C145
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H32O6/c1-21-6-4-16-17(3-2-14-9-18(25)19(26)10-22(14,16)12-24)23(21,28)7-5-15(21)13-8-20(27)29-11-13/h8,12,14-19,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16-,17+,18+,19+,21+,22+,23-/m0/s1
Mol Wt
404.5030000000002
Smiles
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5C3(CC(C(C5)O)O)C=O
Mol Log P
1.7541
In Ch Ikey
VRDLGTLMAZPOMK-CSWSNCTRSA-N
Tcm Name
莲生桂子花
Tcm Name2
LIAN SHENG GUI ZI HUA
Mol2 Path
/TCM_database/2003_3d_all/1099.mol2
Reference
6
Num Hdonors
3
Tcm Name En
BIoodfIower MiIkweed
Drug Likeness
0.479
Num Hacceptors
6
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@H]5[C@@]3(C[C@H]([C@@H](C5)O)O)C=O
Canonical Smiles
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5C3(CC(C(C5)O)O)C=O
Herb Alias Names
CHEMBL495033(2R,3R,5S,8R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Molecular Weight
404.220
Molecular Weight
404.5 g/mol
Molecular Formula
C23H32O6
Molecular Formula
C23H32O6
Molecular Formula
C23H32O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.891
Quantitative Estimate Of Drug Likeness（Qed）
0.564