Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39346
- Core Entity Id
- 72780
- Source Entity Count
- 1
- Preferred Name
- 1beta-acetoxy-7alpha,14beta-dihydroxykaur-16-en-15-one
- Name En
- Pubchem Id
- 101759423
- Smiles Canonical
- CC(=O)OC1CCC(C2C1(C3CCC4C(C3(C(C2)O)C(=O)C4=C)O)C)(C)C
- Molecular Formula
- C22H32O5
- Molecular Weight
- 376.4930
- Inchikey
- LTQYOOFDGCXQJJ-MPNRZULRSA-N
- Inchi
- InChI=1S/C22H32O5/c1-11-13-6-7-14-21(5)15(10-16(24)22(14,18(11)25)19(13)26)20(3,4)9-8-17(21)27-12(2)23/h13-17,19,24,26H,1,6-10H2,2-5H3/t13-,14+,15-,16+,17+,19+,21-,22-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1CCC([C@H]2[C@@]1([C@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C2)O)C(=O)C4=C)O)C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6376
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-beta-Acetoxy-7-alpha,14-beta-dihydroxykaur-16-en-15-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1beta-acetoxy-7alpha,14beta-dihydroxykaur-16-en-15-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1beta-acetoxy-7alpha,14beta-dihydroxykaur-16-en-15-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ent-1α-acetoxy-7β,14α-dihydroxy-kaur-16-en-15-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1β-acetoxy-7α,14β-dihydroxykaur-16-en-15-one
Role
alias
Source
TCMBank
Preferred
No
Name
ent-11α-acetoxy-7β,14α-dihydroxykaur-16-en-15-one
Role
alias
Source
TCMBank
Preferred
No
Name
Ent-11alpha-acetoxy-7beta,14alpha-dihydroxykaur-16-en-15-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ent-11-alpha-Acetoxy-7-beta,14-alpha-dihydroxykaur-16-en-15-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(dihydroxy-trimethyl-methylene-oxo-[?]yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL252112
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-beta-Acetoxy-7-alpha,14-beta-dihydroxykaur-16-en-15-oneent-1α-acetoxy-7β,14α-dihydroxy-kaur-16-en-15-one1β-acetoxy-7α,14β-dihydroxykaur-16-en-15-oneent-11α-acetoxy-7β,14α-dihydroxykaur-16-en-15-oneEnt-11alpha-acetoxy-7beta,14alpha-dihydroxykaur-16-en-15-oneent-11-alpha-Acetoxy-7-beta,14-alpha-dihydroxykaur-16-en-15-one(dihydroxy-trimethyl-methylene-oxo-[?]yl) acetateCHEMBL252112
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002380HBIN025148HBIN025103
Npass
NPC289148
Tcmid
171170172
Pub Chem
10175942311783733
Tcmbank
TCMBANKIN059024
Etcm Ingredient
1-beta-Acetoxy-7-alpha,14-beta-dihydroxykaur-16-en-15-oneent-11-alpha-Acetoxy-7-beta,14-alpha-dihydroxykaur-16-en-15-one
Itcmdb Generated
ITX-INGREDIENT-5D6E26C8CA82ITX-INGREDIENT-A7100466BDA4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O5/c1-11-13-6-7-14-21(5)15(10-16(24)22(14,18(11)25)19(13)26)20(3,4)9-8-17(21)27-12(2)23/h13-17,19,24,26H,1,6-10H2,2-5H3/t13-,14+,15-,16+,17+,19+,21-,22-/m0/s1
Mol Wt
376.4930000000002
Smiles
CC(=O)OC1CCC(C2C1(C3CCC4C(C3(C(C2)O)C(=O)C4=C)O)C)(C)C
Mol Log P
2.637600000000001
In Ch Ikey
LTQYOOFDGCXQJJ-MPNRZULRSA-N
Num Hdonors
2
Drug Likeness
0.543
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@@H]1CCC([C@H]2[C@@]1([C@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C2)O)C(=O)C4=C)O)C)(C)C
Canonical Smiles
CC(=O)OC1CCC(C2C1(C3CCC4C(C3(C(C2)O)C(=O)C4=C)O)C)(C)C
Molecular Weight
376.220
Molecular Formula
C22H32O5
Molecular Formula
C22H32O5
Molecular Formula
C22H32O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.923
Quantitative Estimate Of Drug Likeness（Qed）
0.543