Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18102
- Core Entity Id
- 23296
- Source Entity Count
- 1
- Preferred Name
- Ent-18-acetoxy-16-hydroxy-8(14)-pimaren-15-one
- Name En
- Pubchem Id
- 5321105
- Smiles Canonical
- CC(=O)OCC1(CCCC2(C1CCC3=CC(CCC32)(C)C(=O)CO)C)C
- Molecular Formula
- C22H34O4
- Molecular Weight
- 362.5100
- Inchikey
- KPLNBGZQVQIMOU-GHMSFAMASA-N
- Inchi
- InChI=1S/C22H34O4/c1-15(24)26-14-21(3)9-5-10-22(4)17-8-11-20(2,19(25)13-23)12-16(17)6-7-18(21)22/h12,17-18,23H,5-11,13-14H2,1-4H3/t17-,18-,20+,21-,22?/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@]1(CCCC2([C@@H]1CCC3=C[C@@](CC[C@H]32)(C)C(=O)CO)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0601
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ent-18-acetoxy-16-hydroxy-8(14)-pimaren-15-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ent-18-acetoxy-16-hydroxy-8(14)-pimaren-15-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ent-18-Acetoxy-16-hydroxy-8(14)-pimaren-15-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ent-18-acetoxy-16-hydroxy-8(14)-pimaren-15-one
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025139
Npass
NPC149349
Tcmid
235
Pub Chem
5321105
Tcmbank
TCMBANKIN035218
Etcm Ingredient
ent-18-Acetoxy-16-hydroxy-8(14)-pimaren-15-one
Itcmdb Generated
ITX-INGREDIENT-DA1AFFAA708F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H34O4/c1-15(24)26-14-21(3)9-5-10-22(4)17-8-11-20(2,19(25)13-23)12-16(17)6-7-18(21)22/h12,17-18,23H,5-11,13-14H2,1-4H3/t17-,18-,20+,21-,22?/m1/s1
Mol Wt
362.5100000000001
Smiles
CC(=O)OCC1(CCCC2(C1CCC3=CC(CCC32)(C)C(=O)CO)C)C
Mol Log P
4.060100000000004
In Ch Ikey
KPLNBGZQVQIMOU-GHMSFAMASA-N
Num Hdonors
1
Drug Likeness
0.605
Num Hacceptors
4
Isomeric Smiles
CC(=O)OC[C@]1(CCCC2([C@@H]1CCC3=C[C@@](CC[C@H]32)(C)C(=O)CO)C)C
Canonical Smiles
CC(=O)OCC1(CCCC2(C1CCC3=CC(CCC32)(C)C(=O)CO)C)C
Molecular Weight
362.250
Molecular Formula
C22H34O4
Molecular Formula
C22H34O4
Molecular Formula
C22H34O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.733
Quantitative Estimate Of Drug Likeness（Qed）
0.605