IngredientID 24135

Lamiide

C17H26O12

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24135
Core Entity Id: 30012
Source Entity Count: 1
Preferred Name: Lamiide
Name En
Pubchem Id: 443327
Smiles Canonical: CC1(C(CC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Molecular Formula: C17H26O12
Molecular Weight: 422.3830
Inchikey: VFYACENSDOLJGQ-SNONCDODSA-N
Inchi: InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1
Isomeric Smiles: C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -3.9210
Num H Donors: 7
Num H Acceptors: 12
Num Rotatable Bonds: 4
Drug Likeness: 0.2180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Lamiide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lamiide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Lamiide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

lamiide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

27856-54-8

Role

alias

Source

itcmdb_public

Preferred

Name

27856-54-8

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9EFZ

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L9EFZ

Role

alias

Source

HERB_v2

Preferred

Name

ACon1_001080

Role

alias

Source

itcmdb_public

Preferred

Name

ACon1_001080

Role

alias

Source

HERB_v2

Preferred

Name

Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,6,7-trihydroxy-7-methyl-, methyl ester, (1S,4aR,6S,7R,7aS)-

Role

alias

Source

HERB_v2

Preferred

Name

Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,6,7-trihydroxy-7-methyl-, methyl ester, (1S,4aR,6S,7R,7aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_001046

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_001046

Role

alias

Source

HERB_v2

Preferred

Name

Methyl (1S,4ar,6S,7R,7as)-4a,6,7-trihydroxy-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

Methyl (1S,4ar,6S,7R,7as)-4a,6,7-trihydroxy-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 729641

Role

alias

Source

HERB_v2

Preferred

Name

NSC 729641

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

27856-54-8AC1L9EFZACon1_001080Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,6,7-trihydroxy-7-methyl-, methyl ester, (1S,4aR,6S,7R,7aS)-MEGxp0_001046Methyl (1S,4ar,6S,7R,7as)-4a,6,7-trihydroxy-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acidNSC 729641methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN032588

Npass

NPC34383

Tcmid

12451

Pub Chem

443327

Tcmbank

TCMBANKIN023146

Etcm Ingredient

Lamiide

Itcmdb Generated

ITX-INGREDIENT-088E2B671757

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1

Mol Wt

422.3830000000001

Smiles

CC1(C(CC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

Mol Log P

-3.920999999999996

In Ch Ikey

VFYACENSDOLJGQ-SNONCDODSA-N

Num Hdonors

Drug Likeness

0.218

Num Hacceptors

Isomeric Smiles

C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

Canonical Smiles

CC1(C(CC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

Herb Alias Names

27856-54-8MEGxp0_001046ACon1_001080Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,6,7-trihydroxy-7-methyl-, methyl ester, (1S,4aR,6S,7R,7aS)-methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylateAC1L9EFZNSC 729641Methyl (1S,4ar,6S,7R,7as)-4a,6,7-trihydroxy-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid

Molecular Weight

422.140

Molecular Weight

422.4 g/mol

Molecular Formula

C17H26O12

Molecular Formula

C17H26O12

Molecular Formula

C17H26O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.010

Quantitative Estimate Of Drug Likeness（Qed）

0.218