Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1439
- Core Entity Id
- 4790
- Source Entity Count
- 1
- Preferred Name
- 2-acetoxy-1,15-beyeradiene-3,12-dione
- Name En
- Pubchem Id
- 21635711
- Smiles Canonical
- CC(=O)OC1=CC2(C(CCC34C2CC(=O)C(C3)(C=C4)C)C(C1=O)(C)C)C
- Molecular Formula
- C22H28O4
- Molecular Weight
- 356.4620
- Inchikey
- RTPXQSGEIGDEKG-UDBCTEGJSA-N
- Inchi
- InChI=1S/C22H28O4/c1-13(23)26-14-11-21(5)15(19(2,3)18(14)25)6-7-22-9-8-20(4,12-22)17(24)10-16(21)22/h8-9,11,15-16H,6-7,10,12H2,1-5H3/t15-,16+,20-,21-,22+/m0/s1
- Isomeric Smiles
- CC(=O)OC1=C[C@]2([C@@H](CC[C@]34[C@@H]2CC(=O)[C@](C3)(C=C4)C)C(C1=O)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0002
- Num H Donors
- 0
- Num H Acceptors
- 4
- 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
2-Acetoxy-1,15-beyeradiene-3,12-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-acetoxy-1,15-beyeradiene-3,12-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-acetoxy-1,15-beyeradiene-3,12-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-acetoxy-1,15-beyeradiene-3,12-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005107
Npass
NPC134311
Tcmid
134
Pub Chem
21635711
Tcmbank
TCMBANKIN045795
Etcm Ingredient
2-Acetoxy-1,15-beyeradiene-3,12-dione
Itcmdb Generated
ITX-INGREDIENT-6DF822E5A582
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O4/c1-13(23)26-14-11-21(5)15(19(2,3)18(14)25)6-7-22-9-8-20(4,12-22)17(24)10-16(21)22/h8-9,11,15-16H,6-7,10,12H2,1-5H3/t15-,16+,20-,21-,22+/m0/s1
Mol Wt
356.4620000000001
Smiles
CC(=O)OC1=CC2(C(CCC34C2CC(=O)C(C3)(C=C4)C)C(C1=O)(C)C)C
Mol Log P
4.000200000000003
In Ch Ikey
RTPXQSGEIGDEKG-UDBCTEGJSA-N
Mol2 Path
/TCM_database/2007_3d_all/00134.mol2
Reference
4613
Num Hdonors
0
Drug Likeness
0.526
Num Hacceptors
4
Isomeric Smiles
CC(=O)OC1=C[C@]2([C@@H](CC[C@]34[C@@H]2CC(=O)[C@](C3)(C=C4)C)C(C1=O)(C)C)C
Canonical Smiles
CC(=O)OC1=CC2(C(CCC34C2CC(=O)C(C3)(C=C4)C)C(C1=O)(C)C)C
Molecular Weight
356.200
Molecular Formula
C22H28O4
Molecular Formula
C22H28O4
Molecular Formula
C22H28O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.860
Quantitative Estimate Of Drug Likeness（Qed）
0.526