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
- 13833
- Core Entity Id
- 18545
- Source Entity Count
- 1
- Preferred Name
- Caryoptoside
- Name En
- Pubchem Id
- 155288774
- Smiles Canonical
- CC1(C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
- Molecular Formula
- C17H26O11
- Molecular Weight
- 406.3840
- Inchikey
- VIXATJMNFXMPDC-FUSKDXJMSA-N
- Inchi
- InChI=1S/C17H26O11/c1-17(24)9(19)3-6-7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6?,8-,9+,10?,11-,12+,13-,15?,16+,17+/m1/s1
- Isomeric Smiles
- C[C@@]1([C@H](CC2C1C(OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.0359
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caryoptoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caryoptoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caryoptoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caryoptoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methyl (1S,6S,7R)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,6S,7R)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
methyl (1S,6S,7R)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019835
Tcmid
3247
Pub Chem
15528877415726439
Tcmbank
TCMBANKIN030502
Etcm Ingredient
Caryoptoside
Itcmdb Generated
ITX-INGREDIENT-DA3618B6858C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H26O11/c1-17(24)9(19)3-6-7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6?,8-,9+,10?,11-,12+,13-,15?,16+,17+/m1/s1
Mol Wt
406.3840000000001
Smiles
CC1(C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
Mol Log P
-3.035899999999996
In Ch Ikey
VIXATJMNFXMPDC-FUSKDXJMSA-N
Num Hdonors
6
Drug Likeness
0.262
Num Hacceptors
11
Isomeric Smiles
C[C@@]1([C@H](CC2C1C(OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Canonical Smiles
CC1(C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
Herb Alias Names
methyl (1S,6S,7R)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Molecular Weight
406.150
Molecular Weight
406.4 g/mol
Molecular Formula
C17H26O11
Molecular Formula
C17H26O11
Molecular Formula
C17H26O11
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.132
Quantitative Estimate Of Drug Likeness（Qed）
0.262