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
- 3425
- Core Entity Id
- 6994
- Source Entity Count
- 1
- Preferred Name
- 34-epiannomolon a
- Name En
- Pubchem Id
- 10393702
- Smiles Canonical
- CCCCCCCCCCCCC(C1CCC(O1)C(CCCC(=O)CCCCCCCCC2=CC(OC2=O)(C)O)O)O
- Molecular Formula
- C35H62O7
- Molecular Weight
- 594.8740
- Inchikey
- VDHXFGANCMGBFE-NHYVETCYSA-N
- Inchi
- InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-15-18-23-30(37)32-25-26-33(41-32)31(38)24-19-22-29(36)21-17-14-12-11-13-16-20-28-27-35(2,40)42-34(28)39/h27,30-33,37-38,40H,3-26H2,1-2H3/t30-,31-,32-,33-,35?/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(=O)CCCCCCCCC2=CC(OC2=O)(C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.6187
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.0700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
34-Epiannomolon A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
34-epiannomolon a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
34-epiannomolon a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
34-epiannomolon a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL454755
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL454755
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL454755
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007467
Npass
NPC478998
Tcmid
6826
Pub Chem
10393702
Tcmbank
TCMBANKIN043177
Etcm Ingredient
34-Epiannomolon A
Itcmdb Generated
ITX-INGREDIENT-497871561686
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-15-18-23-30(37)32-25-26-33(41-32)31(38)24-19-22-29(36)21-17-14-12-11-13-16-20-28-27-35(2,40)42-34(28)39/h27,30-33,37-38,40H,3-26H2,1-2H3/t30-,31-,32-,33-,35?/m1/s1
Mol Wt
594.8740000000007
Smiles
CCCCCCCCCCCCC(C1CCC(O1)C(CCCC(=O)CCCCCCCCC2=CC(OC2=O)(C)O)O)O
Mol Log P
7.618700000000008
In Ch Ikey
VDHXFGANCMGBFE-NHYVETCYSA-N
Mol2 Path
/TCM_database/2007_3d_all/06827.mol2
Reference
4731
Num Hdonors
3
Drug Likeness
0.07
Num Hacceptors
7
Isomeric Smiles
CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(=O)CCCCCCCCC2=CC(OC2=O)(C)O)O)O
Canonical Smiles
CCCCCCCCCCCCC(C1CCC(O1)C(CCCC(=O)CCCCCCCCC2=CC(OC2=O)(C)O)O)O
Herb Alias Names
CHEMBL454755
Molecular Weight
594.450
Molecular Formula
C35H62O7
Molecular Formula
C35H62O7
Molecular Formula
C35H62O7
Num Rotatable Bonds
26
Fda Maximum Daily Dose (Fdamdd)
0.569
Quantitative Estimate Of Drug Likeness（Qed）
0.070