IngredientID 29805

Phyllanthostatin a

C29H30O13

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29805
Core Entity Id: 36311
Source Entity Count: 1
Preferred Name: Phyllanthostatin a
Name En
Pubchem Id: 128959
Smiles Canonical: CC(=O)OCC1=C(C(=C2C=C(C(=CC2=C1)OC)OC)C3=CC4=C(C=C3)OCO4)C(=O)OC5C(C(C(C(O5)CO)O)O)O
Molecular Formula: C29H30O13
Molecular Weight: 586.5460
Inchikey: KQSAUOPDQAYSSQ-GPXXLQEOSA-N
Inchi: InChI=1S/C29H30O13/c1-13(31)38-11-16-6-15-8-19(36-2)20(37-3)9-17(15)23(14-4-5-18-21(7-14)40-12-39-18)24(16)28(35)42-29-27(34)26(33)25(32)22(10-30)41-29/h4-9,22,25-27,29-30,32-34H,10-12H2,1-3H3/t22-,25-,26+,27-,29+/m1/s1
Isomeric Smiles: CC(=O)OCC1=C(C(=C2C=C(C(=CC2=C1)OC)OC)C3=CC4=C(C=C3)OCO4)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id
Ob Score
Mol Logp: 1.2725
Num H Donors: 4
Num H Acceptors: 13
Num Rotatable Bonds: 8
Drug Likeness: 0.2780
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Phyllanthostatin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Phyllanthostatin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Phyllanthostatin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

phyllanthostatin a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

119767-19-0

Role

alias

Source

itcmdb_public

Preferred

Name

119767-19-0

Role

alias

Source

HERB_v2

Preferred

Name

C10870

Role

alias

Source

itcmdb_public

Preferred

Name

C10870

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:8178

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:8178

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL454500

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL454500

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID30152581

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID30152581

Role

alias

Source

HERB_v2

Preferred

Name

Phyllanthostatin A - Phyllanthus acuminatus

Role

alias

Source

itcmdb_public

Preferred

Name

Phyllanthostatin A - Phyllanthus acuminatus

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(acetyloxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxynaphthalene-2-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(acetyloxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxynaphthalene-2-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3-(acetoxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-naphthalene-2-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3-(acetoxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-naphthalene-2-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranose, 1-(3-((acetyloxy)methyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-naphthalenecarboxylate)

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranose, 1-(3-((acetyloxy)methyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-naphthalenecarboxylate)

Role

alias

Source

itcmdb_public

Preferred

Name

尖叶叶下珠;珠子草

Role

TCM_name

Source

TCMBank

Preferred

Name

JIAN YE YE XIA ZHU;ZHU ZI CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sharpleaf Leafflower*;Nirur Leafflower*

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

119767-19-0C10870CHEBI:8178CHEMBL454500DTXSID30152581Phyllanthostatin A - Phyllanthus acuminatus[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(acetyloxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxynaphthalene-2-carboxylate[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3-(acetoxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-naphthalene-2-carboxylatebeta-D-Glucopyranose, 1-(3-((acetyloxy)methyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-naphthalenecarboxylate)尖叶叶下珠;珠子草JIAN YE YE XIA ZHU;ZHU ZI CAOSharpleaf Leafflower*;Nirur Leafflower*

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN039728

Tcmid

17205

Pub Chem

128959

Tcmbank

TCMBANKIN007800TCMBANKIN050995

Etcm Ingredient

Phyllanthostatin A

Itcmdb Generated

ITX-INGREDIENT-551FD97B4ACAITX-INGREDIENT-18AF9535CA8D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H30O13/c1-13(31)38-11-16-6-15-8-19(36-2)20(37-3)9-17(15)23(14-4-5-18-21(7-14)40-12-39-18)24(16)28(35)42-29-27(34)26(33)25(32)22(10-30)41-29/h4-9,22,25-27,29-30,32-34H,10-12H2,1-3H3/t22-,25-,26+,27-,29+/m1/s1

Mol Wt

586.5460000000005

Smiles

CC(=O)OCC1=C(C(=C2C=C(C(=CC2=C1)OC)OC)C3=CC4=C(C=C3)OCO4)C(=O)OC5C(C(C(C(O5)CO)O)O)O

Mol Log P

1.272499999999999

In Ch Ikey

KQSAUOPDQAYSSQ-GPXXLQEOSA-N

Tcm Name

尖叶叶下珠;珠子草

Tcm Name2

JIAN YE YE XIA ZHU;ZHU ZI CAO

Mol2 Path

/TCM_database/2003_3d_all/6820.mol2

Reference

658

Num Hdonors

Tcm Name En

Sharpleaf Leafflower*;Nirur Leafflower*

Drug Likeness

0.278

Num Hacceptors

Isomeric Smiles

CC(=O)OCC1=C(C(=C2C=C(C(=CC2=C1)OC)OC)C3=CC4=C(C=C3)OCO4)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

Canonical Smiles

CC(=O)OCC1=C(C(=C2C=C(C(=CC2=C1)OC)OC)C3=CC4=C(C=C3)OCO4)C(=O)OC5C(C(C(C(O5)CO)O)O)O

Herb Alias Names

119767-19-0[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(acetyloxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxynaphthalene-2-carboxylateCHEBI:8178CHEMBL454500DTXSID30152581Phyllanthostatin A - Phyllanthus acuminatusC10870[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3-(acetoxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-naphthalene-2-carboxylatebeta-D-Glucopyranose, 1-(3-((acetyloxy)methyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-naphthalenecarboxylate)

Molecular Weight

586.170

Molecular Weight

586.5 g/mol

Molecular Formula

C29H30O13

Molecular Formula

C29H30O13

Molecular Formula

C29H30O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.037

Quantitative Estimate Of Drug Likeness（Qed）

0.278