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: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23096
- Core Entity Id
- 28860
- Source Entity Count
- 1
- Preferred Name
- Isovouacapenol e
- Name En
- Pubchem Id
- 10951647
- Smiles Canonical
- CC1(CCCC2(C1(C(CC3C2CC4=C(C3=C)C=CO4)OC(=O)C5=CC=CC=C5)O)C)COC(=O)C6=CC=CC=C6
- Molecular Formula
- C34H36O6
- Molecular Weight
- 540.6560
- Inchikey
- SCMZVYCEBFUYQW-JJHRHQKCSA-N
- Inchi
- InChI=1S/C34H36O6/c1-22-25-15-18-38-28(25)20-27-26(22)19-29(40-31(36)24-13-8-5-9-14-24)34(37)32(2,16-10-17-33(27,34)3)21-39-30(35)23-11-6-4-7-12-23/h4-9,11-15,18,26-27,29,37H,1,10,16-17,19-21H2,2-3H3/t26-,27-,29+,32+,33+,34+/m0/s1
- Isomeric Smiles
- C[C@@]1(CCC[C@]2([C@]1([C@@H](C[C@@H]3[C@@H]2CC4=C(C3=C)C=CO4)OC(=O)C5=CC=CC=C5)O)C)COC(=O)C6=CC=CC=C6
- Cas Id
- Ob Score
- Mol Logp
- 6.4952
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isovouacapenol E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isovouacapenol e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isovouacapenol e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isovouacapenol e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031357
Npass
NPC101680
Tcmid
11777
Pub Chem
10951647
Tcmbank
TCMBANKIN041255
Etcm Ingredient
Isovouacapenol E
Itcmdb Generated
ITX-INGREDIENT-6D7CB9F2B00D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H36O6/c1-22-25-15-18-38-28(25)20-27-26(22)19-29(40-31(36)24-13-8-5-9-14-24)34(37)32(2,16-10-17-33(27,34)3)21-39-30(35)23-11-6-4-7-12-23/h4-9,11-15,18,26-27,29,37H,1,10,16-17,19-21H2,2-3H3/t26-,27-,29+,32+,33+,34+/m0/s1
Mol Wt
540.6560000000003
Smiles
CC1(CCCC2(C1(C(CC3C2CC4=C(C3=C)C=CO4)OC(=O)C5=CC=CC=C5)O)C)COC(=O)C6=CC=CC=C6
Mol Log P
6.495200000000008
In Ch Ikey
SCMZVYCEBFUYQW-JJHRHQKCSA-N
Mol2 Path
/TCM_database/2007_3d_all/11780.mol2
Reference
4394
Num Hdonors
1
Drug Likeness
0.372
Num Hacceptors
6
Isomeric Smiles
C[C@@]1(CCC[C@]2([C@]1([C@@H](C[C@@H]3[C@@H]2CC4=C(C3=C)C=CO4)OC(=O)C5=CC=CC=C5)O)C)COC(=O)C6=CC=CC=C6
Canonical Smiles
CC1(CCCC2(C1(C(CC3C2CC4=C(C3=C)C=CO4)OC(=O)C5=CC=CC=C5)O)C)COC(=O)C6=CC=CC=C6
Molecular Weight
542.270
Molecular Formula
C34H38O6
Molecular Formula
C34H36O6
Molecular Formula
C34H36O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.934
Quantitative Estimate Of Drug Likeness（Qed）
0.437