IngredientID 8343

7-epiphlomiol

C17H26O14

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8343
Core Entity Id: 12443
Source Entity Count: 1
Preferred Name: 7-epiphlomiol
Name En
Pubchem Id: 24721557
Smiles Canonical: CC1(C(C(C2(C1(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O
Molecular Formula: C17H26O14
Molecular Weight: 454.3810
Inchikey: XTIUAZYOQHDVCO-YQPXONIKSA-N
Inchi: InChI=1S/C17H26O14/c1-15(25)10(22)11(23)16(26)5(12(24)28-2)4-29-14(17(15,16)27)31-13-9(21)8(20)7(19)6(3-18)30-13/h4,6-11,13-14,18-23,25-27H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,13+,14+,15+,16-,17+/m1/s1
Isomeric Smiles: C[C@@]1([C@@H]([C@H]([C@]2([C@@]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)O)O
Cas Id
Ob Score
Mol Logp: -5.8353
Num H Donors: 9
Num H Acceptors: 14
Num Rotatable Bonds: 4
Drug Likeness: 0.1800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

7-Epiphlomiol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

7-epiphlomiol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

7-epiphlomiol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

7-epiphlomiol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

55732-45-1

Role

alias

Source

itcmdb_public

Preferred

Name

55732-45-1

Role

alias

Source

HERB_v2

Preferred

Name

7-Epi-phlomiol

Role

alias

Source

itcmdb_public

Preferred

Name

7-Epi-phlomiol

Role

alias

Source

HERB_v2

Preferred

Name

Cyclopenta(c)pyran-4-carboxylic acid, 1-(bet-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5,6,7-tetrahydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,6alpha,7alpha,7aalpha))-

Role

alias

Source

HERB_v2

Preferred

Name

Cyclopenta(c)pyran-4-carboxylic acid, 1-(bet-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5,6,7-tetrahydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,6alpha,7alpha,7aalpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

D85058

Role

alias

Source

HERB_v2

Preferred

Name

D85058

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,6-dihydro-1H-cyclopenta(c)pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

55732-45-17-Epi-phlomiolCyclopenta(c)pyran-4-carboxylic acid, 1-(bet-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5,6,7-tetrahydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,6alpha,7alpha,7aalpha))-D85058methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,6-dihydro-1H-cyclopenta(c)pyran-4-carboxylatemethyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN013183

Npass

NPC36548

Tcmid

6996

Pub Chem

24721557

Tcmbank

TCMBANKIN043103

Etcm Ingredient

7-Epiphlomiol

Itcmdb Generated

ITX-INGREDIENT-62BDA4187D48

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C17H26O14/c1-15(25)10(22)11(23)16(26)5(12(24)28-2)4-29-14(17(15,16)27)31-13-9(21)8(20)7(19)6(3-18)30-13/h4,6-11,13-14,18-23,25-27H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,13+,14+,15+,16-,17+/m1/s1

Mol Wt

454.3810000000001

Smiles

CC1(C(C(C2(C1(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O

Mol Log P

-5.835299999999992

In Ch Ikey

XTIUAZYOQHDVCO-YQPXONIKSA-N

Mol2 Path

/TCM_database/2007_3d_all/06997.mol2

Reference

561

Num Hdonors

Drug Likeness

0.18

Num Hacceptors

Isomeric Smiles

C[C@@]1([C@@H]([C@H]([C@]2([C@@]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)O)O

Canonical Smiles

CC1(C(C(C2(C1(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O

Herb Alias Names

7-Epi-phlomiol55732-45-1methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylateCyclopenta(c)pyran-4-carboxylic acid, 1-(bet-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5,6,7-tetrahydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,6alpha,7alpha,7aalpha))-methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,6-dihydro-1H-cyclopenta(c)pyran-4-carboxylateD85058

Molecular Weight

454.130

Molecular Weight

454.4 g/mol

Molecular Formula

C17H26O14

Molecular Formula

C17H26O14

Molecular Formula

C17H26O14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.002

Quantitative Estimate Of Drug Likeness（Qed）

0.180