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
- 8219
- Core Entity Id
- 12308
- Source Entity Count
- 1
- Preferred Name
- 7-angeloyl-9-(2-methylbutyryl)heliotridine
- Name En
- Pubchem Id
- 91748012
- Smiles Canonical
- CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C
- Molecular Formula
- C18H27NO4
- Molecular Weight
- 321.4170
- Inchikey
- HCWYTYBGRVJHCP-IAYSQSOGSA-N
- Inchi
- InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h6-7,12,15-16H,5,8-11H2,1-4H3/b13-6+/t12?,15-,16+/m0/s1
- Isomeric Smiles
- CCC(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C
- Cas Id
- Ob Score
- Mol Logp
- 2.4680
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-angeloyl-9-(2-methylbutyryl)heliotridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-angeloyl-9-(2-methylbutyryl)heliotridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-angeloyl-9-(2-methylbutyryl)heliotridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
HCWYTYBGRVJHCP-IAYSQSOGSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
HCWYTYBGRVJHCP-IAYSQSOGSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
HCWYTYBGRVJHCP-IAYSQSOGSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013050
Npass
NPC9535
Tcmid
37196
Pub Chem
91748012
Tcmbank
TCMBANKIN004148
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h6-7,12,15-16H,5,8-11H2,1-4H3/b13-6+/t12?,15-,16+/m0/s1
Mol Wt
321.417
Smiles
CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C
Mol Log P
2.468000000000001
In Ch Ikey
HCWYTYBGRVJHCP-IAYSQSOGSA-N
Num Hdonors
0
Drug Likeness
0.427
Num Hacceptors
5
Isomeric Smiles
CCC(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C
Canonical Smiles
CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C
Herb Alias Names
HCWYTYBGRVJHCP-IAYSQSOGSA-N
Molecular Weight
321.4 g/mol
Molecular Formula
C18H27NO4
Molecular Formula
C18H27NO4
Num Rotatable Bonds
6