Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9824
- Core Entity Id
- 14088
- Source Entity Count
- 1
- Preferred Name
- Aglycone
- Name En
- Pubchem Id
- 139597845
- Smiles Canonical
- CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)O)C)C
- Molecular Formula
- C34H48O8
- Molecular Weight
- 584.7500
- Inchikey
- XLEUIYGDSWMLCR-HAVKOEOBSA-N
- Inchi
- InChI=1S/C34H48O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-31,35-36,38H,7,12,16-18H2,1-6H3/t19-,20+,22-,25-,26+,27+,28+,29-,30+,31-,33+,34+/m1/s1
- Isomeric Smiles
- CC[C@@H](C)[C@H]1[C@@H](C=C[C@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3072
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aglycone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aglycone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aglycone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aglycone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
CHEBI:166892
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:166892
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00067308
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00067308
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:166892NS00067308
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014870
Tcmid
33670
Pub Chem
139597845
Tcmbank
TCMBANKIN028547
Etcm Ingredient
aglycone
Itcmdb Generated
ITX-INGREDIENT-1FEAE755E71B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H48O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-31,35-36,38H,7,12,16-18H2,1-6H3/t19-,20+,22-,25-,26+,27+,28+,29-,30+,31-,33+,34+/m1/s1
Mol Wt
584.7500000000002
Smiles
CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)O)C)C
Mol Log P
4.307200000000003
In Ch Ikey
XLEUIYGDSWMLCR-HAVKOEOBSA-N
Num Hdonors
3
Drug Likeness
0.325
Num Hacceptors
8
Isomeric Smiles
CC[C@@H](C)[C@H]1[C@@H](C=C[C@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O)C)C
Canonical Smiles
CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)O)C)C
Herb Alias Names
CHEBI:166892NS00067308
Molecular Weight
288.060
Molecular Weight
584.7 g/mol
Molecular Formula
C15H12O6
Molecular Formula
C34H48O8
Molecular Formula
C34H48O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.201
Quantitative Estimate Of Drug Likeness（Qed）
0.634