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
- 6911
- Core Entity Id
- 10862
- Source Entity Count
- 1
- Preferred Name
- 5-epi-vibsanin e
- Name En
- Pubchem Id
- 44185775
- Smiles Canonical
- CC(=CC(=O)OC=CC1C(C(=O)C2COC(C3C2CC1(CC3)C)(C)C)CC(=O)C)C
- Molecular Formula
- C25H36O5
- Molecular Weight
- 416.5580
- Inchikey
- FXXKPLFBIHAEOU-FYXICUFOSA-N
- Inchi
- InChI=1S/C25H36O5/c1-15(2)11-22(27)29-10-8-21-17(12-16(3)26)23(28)19-14-30-24(4,5)20-7-9-25(21,6)13-18(19)20/h8,10-11,17-21H,7,9,12-14H2,1-6H3/b10-8+/t17-,18-,19-,20-,21+,25+/m1/s1
- Isomeric Smiles
- CC(=CC(=O)O/C=C/[C@H]1[C@H](C(=O)[C@@H]2COC([C@H]3[C@@H]2C[C@@]1(CC3)C)(C)C)CC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6513
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Epi-vibsanin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-epi-vibsanin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-epi-vibsanin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-epi-vibsanin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011534
Npass
NPC147278
Tcmid
7033
Pub Chem
44185775
Tcmbank
TCMBANKIN048792
Etcm Ingredient
5-Epi-vibsanin E
Itcmdb Generated
ITX-INGREDIENT-9843E4E66F67
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H36O5/c1-15(2)11-22(27)29-10-8-21-17(12-16(3)26)23(28)19-14-30-24(4,5)20-7-9-25(21,6)13-18(19)20/h8,10-11,17-21H,7,9,12-14H2,1-6H3/b10-8+/t17-,18-,19-,20-,21+,25+/m1/s1
Mol Wt
416.5580000000003
Smiles
CC(=CC(=O)OC=CC1C(C(=O)C2COC(C3C2CC1(CC3)C)(C)C)CC(=O)C)C
Mol Log P
4.651300000000004
In Ch Ikey
FXXKPLFBIHAEOU-FYXICUFOSA-N
Mol2 Path
/TCM_database/2007_3d_all/07034.mol2
Reference
4168
Num Hdonors
0
Drug Likeness
0.371
Num Hacceptors
5
Isomeric Smiles
CC(=CC(=O)O/C=C/[C@H]1[C@H](C(=O)[C@@H]2COC([C@H]3[C@@H]2C[C@@]1(CC3)C)(C)C)CC(=O)C)C
Canonical Smiles
CC(=CC(=O)OC=CC1C(C(=O)C2COC(C3C2CC1(CC3)C)(C)C)CC(=O)C)C
Molecular Weight
416.260
Molecular Weight
416.5 g/mol
Molecular Formula
C25H36O5
Molecular Formula
C25H36O5
Molecular Formula
C25H36O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.898
Quantitative Estimate Of Drug Likeness（Qed）
0.489