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
- 19048
- Core Entity Id
- 24350
- Source Entity Count
- 1
- Preferred Name
- Excoecarioside b
- Name En
- Pubchem Id
- 11560039
- Smiles Canonical
- CC1C=CC2(O1)C(=CC(=O)CC2(C)C)COC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C19H28O8
- Molecular Weight
- 384.4250
- Inchikey
- DDMIPYQLIZVPJH-SGRKQYAJSA-N
- Inchi
- InChI=1S/C19H28O8/c1-10-4-5-19(27-10)11(6-12(21)7-18(19,2)3)9-25-17-16(24)15(23)14(22)13(8-20)26-17/h4-6,10,13-17,20,22-24H,7-9H2,1-3H3/t10-,13+,14+,15-,16+,17+,19+/m0/s1
- Isomeric Smiles
- C[C@H]1C=C[C@@]2(O1)C(=CC(=O)CC2(C)C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5580
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Excoecarioside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Excoecarioside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
excoecarioside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,5S)-2,6,6-trimethyl-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1-oxaspiro[4.5]deca-3,9-dien-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,5S)-2,6,6-trimethyl-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1-oxaspiro[4.5]deca-3,9-dien-8-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,5S)-2,6,6-trimethyl-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1-oxaspiro[4.5]deca-3,9-dien-8-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026302
Npass
NPC141150
Tcmid
7693
Pub Chem
11560039
Tcmbank
TCMBANKIN019922
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H28O8/c1-10-4-5-19(27-10)11(6-12(21)7-18(19,2)3)9-25-17-16(24)15(23)14(22)13(8-20)26-17/h4-6,10,13-17,20,22-24H,7-9H2,1-3H3/t10-,13+,14+,15-,16+,17+,19+/m0/s1
Mol Wt
384.4250000000001
Smiles
CC1C=CC2(O1)C(=CC(=O)CC2(C)C)COC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-0.5579999999999998
In Ch Ikey
DDMIPYQLIZVPJH-SGRKQYAJSA-N
Num Hdonors
4
Drug Likeness
0.476
Num Hacceptors
8
Isomeric Smiles
C[C@H]1C=C[C@@]2(O1)C(=CC(=O)CC2(C)C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CC1C=CC2(O1)C(=CC(=O)CC2(C)C)COC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
(2S,5S)-2,6,6-trimethyl-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1-oxaspiro[4.5]deca-3,9-dien-8-one
Molecular Weight
384.4 g/mol
Molecular Formula
C19H28O8
Molecular Formula
C19H28O8
Num Rotatable Bonds
4