Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 3Ingredient: 1Meta-analysis: 2Target: 5Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22151
- Core Entity Id
- 27805
- Source Entity Count
- 1
- Preferred Name
- Ingenol
- Name En
- Pubchem Id
- 11024498
- Smiles Canonical
- CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO
- Molecular Formula
- C20H28O5
- Molecular Weight
- 348.4390
- Inchikey
- VEBVPUXQAPLADL-POYOOMFHSA-N
- Inchi
- InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO
- Cas Id
- 30220-46-3
- Ob Score
- 27.3350
- Mol Logp
- 0.8152
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ingenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ingenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ingenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ingenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ingenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Ingenol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Ingenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
30220-46-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
30220-46-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5922
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5922
Role
alias
Source
HERB_v2
Preferred
No
Name
IC77UZI9G8
Role
alias
Source
itcmdb_public
Preferred
No
Name
IC77UZI9G8
Role
alias
Source
HERB_v2
Preferred
No
Name
INGENOL [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
INGENOL [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
INGENOL [WHO-DD]
Role
alias
Source
HERB_v2
Preferred
No
Name
INGENOL [WHO-DD]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-IC77UZI9G8
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-IC77UZI9G8
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Ingenol(1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one30220-46-3CHEBI:5922IC77UZI9G8INGENOL [MI]INGENOL [WHO-DD]UNII-IC77UZI9G8
Cross References
Trusted external identifiers retained for this final record.
Cas
30220-46-3
Herb
HBIN030161
Tcmid
11055
Tcmsp
MOL005225MOL005226
Sym Map
SMIT07015
Pub Chem
110244981377954361461585343719442042463008920433909975051
Tcmbank
TCMBANKIN015744
Etcm Ingredient
Ingenol
Itcmdb Generated
ITX-INGREDIENT-A51049DB6BCD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1
Mol Wt
348.4390000000001
Cas Id
30220-46-3
Smiles
CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO
Mol Log P
0.8151999999999997
Version
v1,v2
In Ch Ikey
VEBVPUXQAPLADL-POYOOMFHSA-N
Ob Score
27.33527.33505827.33505802
Suppress
0
Num Hdonors
4
Drug Likeness
0.526
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO
Molecule Weight
348.48
Canonical Smiles
CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO
Herb Alias Names
30220-46-3(+)-Ingenol(1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-oneUNII-IC77UZI9G8IC77UZI9G8CHEBI:5922INGENOL [MI]INGENOL [WHO-DD]INGENOL, (+)-
Molecular Weight
362.210
Molecular Weight
348.43
Molecular Formula
C21H30O5
Molecular Formula
C20H28O5
Molecular Formula
C20H28O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.948
Quantitative Estimate Of Drug Likeness（Qed）
0.526