ITCMDBv1
IngredientID 24367

Leonoside a

C35H46O19

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24367
Core Entity Id
30272
Source Entity Count
1
Preferred Name
Leonoside a
Name En
Pubchem Id
131752796
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(CO5)O)O)O)O)O
Molecular Formula
C35H46O19
Molecular Weight
770.7340
Inchikey
ZPJGTPAAEPXBQT-KMKHSNLESA-N
Inchi
InChI=1S/C35H46O19/c1-15-25(42)27(44)32(54-33-28(45)26(43)21(40)14-49-33)35(50-15)53-31-29(46)34(48-10-9-17-3-6-18(37)20(39)11-17)51-23(13-36)30(31)52-24(41)8-5-16-4-7-19(38)22(12-16)47-2/h3-8,11-12,15,21,23,25-40,42-46H,9-10,13-14H2,1-2H3/b8-5+/t15-,21-,23+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34+,35-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.2496
Num H Donors
10
Num H Acceptors
19
Num Rotatable Bonds
13
Drug Likeness
0.0580
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Leonoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Leonoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leonoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
灰白益母草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUI BAI YI MU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glaucescent Motherwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
131862-11-8
Role
alias
Source
HERB_v2
Preferred
No
Name
131862-11-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
140147-66-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
140147-66-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401099305
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401099305
Role
alias
Source
itcmdb_public
Preferred
No
Name
I(2)-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-I+/--L-arabinopyranosyl-(1a2)-O-6-deoxy-I+/--L-mannopyranosyl-(1a3)-, 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]
Role
alias
Source
itcmdb_public
Preferred
No
Name
I(2)-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-I+/--L-arabinopyranosyl-(1a2)-O-6-deoxy-I+/--L-mannopyranosyl-(1a3)-, 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-(3,4-Dihydroxyphenyl)-ethyl-O-alpha-L-arabinopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-(1-3)-4-O-feruloyl-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-(3,4-Dihydroxyphenyl)-ethyl-O-alpha-L-arabinopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-(1-3)-4-O-feruloyl-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 2-(3,4-(dihydroxy)phenyl)ethyl O-alpha-L-arabinopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-, 4-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 2-(3,4-(dihydroxy)phenyl)ethyl O-alpha-L-arabinopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-, 4-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate)
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

灰白益母草HUI BAI YI MU CAOGlaucescent Motherwort131862-11-8140147-66-6DTXSID401099305I(2)-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-I+/--L-arabinopyranosyl-(1a2)-O-6-deoxy-I+/--L-mannopyranosyl-(1a3)-, 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate][(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoatebeta-(3,4-Dihydroxyphenyl)-ethyl-O-alpha-L-arabinopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-(1-3)-4-O-feruloyl-beta-D-glucopyranosidebeta-D-Glucopyranoside, 2-(3,4-(dihydroxy)phenyl)ethyl O-alpha-L-arabinopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-, 4-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032893
Tcmid
12632
Pub Chem
1317527966444244
Tcmbank
TCMBANKIN044981

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C35H46O19/c1-15-25(42)27(44)32(54-33-28(45)26(43)21(40)14-49-33)35(50-15)53-31-29(46)34(48-10-9-17-3-6-18(37)20(39)11-17)51-23(13-36)30(31)52-24(41)8-5-16-4-7-19(38)22(12-16)47-2/h3-8,11-12,15,21,23,25-40,42-46H,9-10,13-14H2,1-2H3/b8-5+/t15-,21-,23+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34+,35-/m0/s1
Mol Wt
770.734000000001
Mol Log P
-2.249599999999996
In Ch Ikey
ZPJGTPAAEPXBQT-KMKHSNLESA-N
Tcm Name
灰白益母草
Tcm Name2
HUI BAI YI MU CAO
Mol2 Path
/TCM_database/2007_3d_all/12637.mol2
Reference
2499
Num Hdonors
10
Tcm Name En
Glaucescent Motherwort
Drug Likeness
0.058
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(CO5)O)O)O)O)O
Herb Alias Names
140147-66-6[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoatebeta-(3,4-Dihydroxyphenyl)-ethyl-O-alpha-L-arabinopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-(1-3)-4-O-feruloyl-beta-D-glucopyranoside131862-11-8DTXSID401099305beta-D-Glucopyranoside, 2-(3,4-(dihydroxy)phenyl)ethyl O-alpha-L-arabinopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-, 4-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate)I(2)-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-I+/--L-arabinopyranosyl-(1a2)-O-6-deoxy-I+/--L-mannopyranosyl-(1a3)-, 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]
Molecular Weight
770.7 g/mol
Molecular Formula
C35H46O19
Num Rotatable Bonds
13