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
- 11981
- Core Entity Id
- 16484
- Source Entity Count
- 1
- Preferred Name
- Bakkenolide g
- Name En
- Pubchem Id
- 10810531
- Smiles Canonical
- CC1CCC(C2C1(CC3(C2OC(=O)CC(C)C)C(=C)COC3=O)C)OC(=O)C
- Molecular Formula
- C22H32O6
- Molecular Weight
- 392.4920
- Inchikey
- VZNFGMWFDBTXKT-BDNNBPSYSA-N
- Inchi
- InChI=1S/C22H32O6/c1-12(2)9-17(24)28-19-18-16(27-15(5)23)8-7-13(3)21(18,6)11-22(19)14(4)10-26-20(22)25/h12-13,16,18-19H,4,7-11H2,1-3,5-6H3/t13-,16-,18+,19+,21+,22+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)CC(C)C)C(=C)COC3=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4315
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bakkenolide G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bakkenolide g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bakkenolide g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bakkenolide g
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017537
Tcmid
2121
Pub Chem
10810531
Tcmbank
TCMBANKIN038495
Etcm Ingredient
Bakkenolide G
Itcmdb Generated
ITX-INGREDIENT-D192FD9DB9E6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O6/c1-12(2)9-17(24)28-19-18-16(27-15(5)23)8-7-13(3)21(18,6)11-22(19)14(4)10-26-20(22)25/h12-13,16,18-19H,4,7-11H2,1-3,5-6H3/t13-,16-,18+,19+,21+,22+/m0/s1
Mol Wt
392.4920000000002
Smiles
CC1CCC(C2C1(CC3(C2OC(=O)CC(C)C)C(=C)COC3=O)C)OC(=O)C
Mol Log P
3.431500000000002
In Ch Ikey
VZNFGMWFDBTXKT-BDNNBPSYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02121.mol2
Reference
2377
Num Hdonors
0
Drug Likeness
0.414
Num Hacceptors
6
Isomeric Smiles
C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)CC(C)C)C(=C)COC3=O)C)OC(=O)C
Canonical Smiles
CC1CCC(C2C1(CC3(C2OC(=O)CC(C)C)C(=C)COC3=O)C)OC(=O)C
Molecular Weight
390.240
Molecular Formula
C23H34O5
Molecular Formula
C22H32O6
Molecular Formula
C22H32O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.034
Quantitative Estimate Of Drug Likeness（Qed）
0.522