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
- 19047
- Core Entity Id
- 24349
- Source Entity Count
- 1
- Preferred Name
- Excoecarioside a
- Name En
- Pubchem Id
- 11661058
- Smiles Canonical
- CC1=CC(=O)CC(C1CCC(C)O)(C)COC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C19H32O8
- Molecular Weight
- 388.4570
- Inchikey
- ZPPHJASYLFNAQG-BWTDVPNDSA-N
- Inchi
- InChI=1S/C19H32O8/c1-10-6-12(22)7-19(3,13(10)5-4-11(2)21)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h6,11,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t11-,13-,14+,15+,16-,17+,18+,19-/m0/s1
- Isomeric Smiles
- CC1=CC(=O)C[C@@]([C@H]1CC[C@H](C)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4945
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Excoecarioside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Excoecarioside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
excoecarioside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4S,5R)-4-((3S)-3-hydroxybutyl)-3,5-dimethyl-5-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)cyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,5R)-4-[(3S)-3-hydroxybutyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4S,5R)-4-((3S)-3-hydroxybutyl)-3,5-dimethyl-5-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)cyclohex-2-en-1-one(4S,5R)-4-[(3S)-3-hydroxybutyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026301
Npass
NPC310561
Tcmid
7692
Pub Chem
11661058
Tcmbank
TCMBANKIN014932
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H32O8/c1-10-6-12(22)7-19(3,13(10)5-4-11(2)21)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h6,11,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t11-,13-,14+,15+,16-,17+,18+,19-/m0/s1
Mol Wt
388.4570000000001
Smiles
CC1=CC(=O)CC(C1CCC(C)O)(C)COC2C(C(C(C(O2)CO)O)O)O
Mol Log P
-0.4944999999999997
In Ch Ikey
ZPPHJASYLFNAQG-BWTDVPNDSA-N
Num Hdonors
5
Drug Likeness
0.394
Num Hacceptors
8
Isomeric Smiles
CC1=CC(=O)C[C@@]([C@H]1CC[C@H](C)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
CC1=CC(=O)CC(C1CCC(C)O)(C)COC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
(4S,5R)-4-[(3S)-3-hydroxybutyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one(4S,5R)-4-((3S)-3-hydroxybutyl)-3,5-dimethyl-5-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)cyclohex-2-en-1-one
Molecular Weight
388.5 g/mol
Molecular Formula
C19H32O8
Molecular Formula
C19H32O8
Num Rotatable Bonds
7