ITCMDBv1
IngredientID 7899

6-o-methylcatalpol

C16H24O10

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 5Ingredient: 1Target: 2Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7899
Core Entity Id
11954
Source Entity Count
1
Preferred Name
6-o-methylcatalpol
Name En
Pubchem Id
53248734
Smiles Canonical
COC1C2C=COC(C2C3(C1O3)CO)OC4C(C(C(C(O4)CO)O)O)O
Molecular Formula
C16H24O10
Molecular Weight
376.3580
Inchikey
CQHVYUDLQLYNAI-GSKJLTDHSA-N
Inchi
InChI=1S/C16H24O10/c1-22-12-6-2-3-23-14(8(6)16(5-18)13(12)26-16)25-15-11(21)10(20)9(19)7(4-17)24-15/h2-3,6-15,17-21H,4-5H2,1H3/t6-,7-,8-,9-,10+,11-,12+,13+,14+,15+,16-/m1/s1
Isomeric Smiles
CO[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]3([C@H]1O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id
Ob Score
5.8018
Mol Logp
-2.9362
Num H Donors
5
Num H Acceptors
10
Num Rotatable Bonds
5
Drug Likeness
0.3150
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
6-O-Methyl Catalpol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-O-Methyl catalpol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-O-methylcatalpol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-methylcatalpol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-o-methylcatalpol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(((1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-6-methoxy-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(((1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-6-methoxy-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1617-84-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1617-84-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-Methyl catalpol
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040763793
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763793
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1779143
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1779143
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0610735
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0610735
Role
alias
Source
itcmdb_public
Preferred
No
Name
E88598
Role
alias
Source
HERB_v2
Preferred
No
Name
E88598
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7363
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7363
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10547
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10547
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYLCATALPOL
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYLCATALPOL
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6-O-Methyl Catalpol(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(((1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-6-methoxy-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triol1617-84-1AKOS040763793CHEMBL1779143CS-0610735E88598FS-7363HY-N10547METHYLCATALPOL

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012693
Npass
NPC4660
Tcmid
14215
Tcmsp
MOL007669MOL011005
Sym Map
SMIT09057SMIT11964SMIT16556
Pub Chem
53248734
Tcmbank
TCMBANKIN031968
Etcm Ingredient
6-O-Methyl catalpol
Itcmdb Generated
ITX-INGREDIENT-5818909FA646

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H24O10/c1-22-12-6-2-3-23-14(8(6)16(5-18)13(12)26-16)25-15-11(21)10(20)9(19)7(4-17)24-15/h2-3,6-15,17-21H,4-5H2,1H3/t6-,7-,8-,9-,10+,11-,12+,13+,14+,15+,16-/m1/s1
Mol Wt
376.3580000000001
Smiles
COC1C2C=COC(C2C3(C1O3)CO)OC4C(C(C(C(O4)CO)O)O)O
Mol Log P
-2.936199999999996
Version
v1
In Ch Ikey
CQHVYUDLQLYNAI-GSKJLTDHSA-N
Ob Score
5.8018175.8028.883047819
Suppress
1
Num Hdonors
5
Drug Likeness
0.315
Num Hacceptors
10
Isomeric Smiles
CO[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]3([C@H]1O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecule Weight
376.4
Canonical Smiles
COC1C2C=COC(C2C3(C1O3)CO)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
1617-84-1METHYLCATALPOLCHEMBL1779143HY-N10547AKOS040763793FS-7363CS-0610735E88598(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(((1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-6-methoxy-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triol
Molecular Weight
376.140
Molecular Weight
376.36 g/mol
Molecular Formula
C16H24O10
Molecular Formula
C16H24O10
Molecular Formula
C16H24O10
Num Rotatable Bonds
5
Link Ingredient Id
11964.0
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.315