Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5853
- Core Entity Id
- 9691
- Source Entity Count
- 1
- Preferred Name
- 4beta-acetoxy-9beta,10beta,15alpha-trihydroxyp robotrydial
- Name En
- Pubchem Id
- 44584588
- Smiles Canonical
- CC1CC(C2C(CC3(C2(C1C(C3O)O)O)C)(C)C)OC(=O)C
- Molecular Formula
- C17H28O5
- Molecular Weight
- 312.4060
- Inchikey
- XEUSNZUHUUORTO-SJSNFWCWSA-N
- Inchi
- InChI=1S/C17H28O5/c1-8-6-10(22-9(2)18)13-15(3,4)7-16(5)14(20)12(19)11(8)17(13,16)21/h8,10-14,19-21H,6-7H2,1-5H3/t8-,10+,11-,12-,13+,14+,16-,17-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]([C@@H]2[C@@]3([C@H]1[C@H]([C@@H]([C@]3(CC2(C)C)C)O)O)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.0930
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4beta-acetoxy-9beta,10beta,15alpha-trihydroxyp robotrydial
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4beta-acetoxy-9beta,10beta,15alpha-trihydroxyp robotrydial
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4beta-acetoxy-10beta,15alpha-dihydroxyprobotryane
Role
alias
Source
HERB_v2
Preferred
No
Name
4beta-acetoxy-10beta,15alpha-dihydroxyprobotryane
Role
alias
Source
itcmdb_public
Preferred
No
Name
4beta-acetoxy-9beta-10beta-15alpha-trihydroxyprobotrydial
Role
alias
Source
HERB_v2
Preferred
No
Name
4beta-acetoxy-9beta-10beta-15alpha-trihydroxyprobotrydial
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:197804
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:197804
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL515327
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL515327
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,3R,4R,7R,8S,10R,11R)-2,3,11-trihydroxy-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,3R,4R,7R,8S,10R,11R)-2,3,11-trihydroxy-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4beta-acetoxy-10beta,15alpha-dihydroxyprobotryane4beta-acetoxy-9beta-10beta-15alpha-trihydroxyprobotrydialCHEBI:197804CHEMBL515327[(1R,2R,3R,4R,7R,8S,10R,11R)-2,3,11-trihydroxy-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010263
Npass
NPC69953
Tcmid
42940
Pub Chem
44584588
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H28O5/c1-8-6-10(22-9(2)18)13-15(3,4)7-16(5)14(20)12(19)11(8)17(13,16)21/h8,10-14,19-21H,6-7H2,1-5H3/t8-,10+,11-,12-,13+,14+,16-,17-/m1/s1
Mol Wt
312.4060000000001
Mol Log P
1.093
In Ch Ikey
XEUSNZUHUUORTO-SJSNFWCWSA-N
Num Hdonors
3
Drug Likeness
0.631
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1C[C@@H]([C@@H]2[C@@]3([C@H]1[C@H]([C@@H]([C@]3(CC2(C)C)C)O)O)O)OC(=O)C
Canonical Smiles
CC1CC(C2C(CC3(C2(C1C(C3O)O)O)C)(C)C)OC(=O)C
Herb Alias Names
4beta-acetoxy-9beta-10beta-15alpha-trihydroxyprobotrydialCHEMBL515327CHEBI:1978044beta-acetoxy-10beta,15alpha-dihydroxyprobotryane[(1R,2R,3R,4R,7R,8S,10R,11R)-2,3,11-trihydroxy-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate
Molecular Formula
C17H28O5
Num Rotatable Bonds
1