Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Meta-analysis: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22256
- Core Entity Id
- 27922
- Source Entity Count
- 1
- Preferred Name
- Iridoid
- Name En
- Pubchem Id
- 453214
- Smiles Canonical
- COC(=O)C1=COC(C2C1C=CC23C=C(C(=O)O3)CO)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C20H24O12
- Molecular Weight
- 456.4000
- Inchikey
- XFIOZCMKPNZOII-RJMCEWFISA-N
- Inchi
- InChI=1S/C20H24O12/c1-28-17(27)10-7-29-18(31-19-15(25)14(24)13(23)11(6-22)30-19)12-9(10)2-3-20(12)4-8(5-21)16(26)32-20/h2-4,7,9,11-15,18-19,21-25H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,18+,19+,20-/m1/s1
- Isomeric Smiles
- COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]23C=C(C(=O)O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.7674
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Iridoid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Iridoid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
133738-37-1
Role
alias
Source
HERB_v2
Preferred
No
Name
133738-37-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
15-Demethyl plumieride
Role
alias
Source
HERB_v2
Preferred
No
Name
15-Demethyl plumieride
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID9080839
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID9080839
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50158348
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50158348
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iridoids
Role
alias
Source
HERB_v2
Preferred
No
Name
Iridoids
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(cyclopenta(c)pyran-7(1H),2'(5'H)-furan)-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-4a,7a-dihydro-4'-(hydroxymethyl)-5'-oxo-, methyl ester, (1S-(1alpha,4aalpha,7a,7aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(cyclopenta(c)pyran-7(1H),2'(5'H)-furan)-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-4a,7a-dihydro-4'-(hydroxymethyl)-5'-oxo-, methyl ester, (1S-(1alpha,4aalpha,7a,7aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyspiro(4a,7a-dihydro-1H-cyclopenta(c)pyran-7,2'-furan)-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
iridoids
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
133738-37-115-Demethyl plumierideDTXCID9080839DTXSID50158348IridoidsSpiro(cyclopenta(c)pyran-7(1H),2'(5'H)-furan)-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-4a,7a-dihydro-4'-(hydroxymethyl)-5'-oxo-, methyl ester, (1S-(1alpha,4aalpha,7a,7aalpha))-methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyspiro(4a,7a-dihydro-1H-cyclopenta(c)pyran-7,2'-furan)-4-carboxylatemethyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylatemethyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030287HBIN030292
Npass
NPC190889
Tcmid
3310239391
Pub Chem
453214
Tcmbank
TCMBANKIN061412
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O12/c1-28-17(27)10-7-29-18(31-19-15(25)14(24)13(23)11(6-22)30-19)12-9(10)2-3-20(12)4-8(5-21)16(26)32-20/h2-4,7,9,11-15,18-19,21-25H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,18+,19+,20-/m1/s1
Mol Wt
456.4000000000001
Smiles
COC(=O)C1=COC(C2C1C=CC23C=C(C(=O)O3)CO)OC4C(C(C(C(O4)CO)O)O)O
Mol Log P
-2.767399999999997
In Ch Ikey
XFIOZCMKPNZOII-RJMCEWFISA-N
Num Hdonors
5
Drug Likeness
0.213
Num Hacceptors
12
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]23C=C(C(=O)O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
COC(=O)C1=COC(C2C1C=CC23C=C(C(=O)O3)CO)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
15-Demethyl plumierideIridoids133738-37-1DTXSID50158348Spiro(cyclopenta(c)pyran-7(1H),2'(5'H)-furan)-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-4a,7a-dihydro-4'-(hydroxymethyl)-5'-oxo-, methyl ester, (1S-(1alpha,4aalpha,7a,7aalpha))-methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylatemethyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyspiro(4a,7a-dihydro-1H-cyclopenta(c)pyran-7,2'-furan)-4-carboxylateDTXCID9080839methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
Molecular Weight
456.4 g/mol
Molecular Formula
C20H24O12
Molecular Formula
C20H24O12
Num Rotatable Bonds
5