IngredientID 13560

Campneoside

C30H38O16

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13560
Core Entity Id: 18243
Source Entity Count: 1
Preferred Name: Campneoside
Name En
Pubchem Id: 5315651
Smiles Canonical: C([H])([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC(\C([H])=C([H])\c3c([H])c([H])c(O[H])c(O[H])c3[H])=O)[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@@]([H])(OC([H])([H])[H])c4c([H ])c([H])c(O[H])c(O[H])c4[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Molecular Formula: C30H38O16
Molecular Weight: 654.6180
Inchikey: OWIYIDLFNMCIFO-HGTLEYCVSA-N
Inchi: InChI=1S/C30H38O16/c1-13-23(37)24(38)25(39)30(43-13)46-28-26(40)29(42-12-21(41-2)15-5-7-17(33)19(35)10-15)44-20(11-31)27(28)45-22(36)8-4-14-3-6-16(32)18(34)9-14/h3-10,13,20-21,23-35,37-40H,11-12H2,1-2H3/b8-4+/t13-,20+,21?,23-,24+,25+,26+,27+,28+,29+,30-/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)O)CO)OCC(C4=CC(=C(C=C4)O)O)OC)O)O)O)O
Cas Id
Ob Score: 3.2820
Mol Logp: -0.8709
Num H Donors: 9
Num H Acceptors: 16
Num Rotatable Bonds: 11
Drug Likeness: 0.0810
Polar Surface Area: 255.0000
Molecular Volume: 409.0000
Alogp: 0.0000

Names

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

Name

Campneoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Campneoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Campneoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

campneoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

campneoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

密蒙花

Role

TCM_name

Source

TCMBank

Preferred

Name

Buddleja officinalis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)-2-methoxyethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

95519-12-3

Role

alias

Source

HERB_v2

Preferred

Name

95519-12-3

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL450295

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL450295

Role

alias

Source

HERB_v2

Preferred

Name

CS-1047448

Role

alias

Source

HERB_v2

Preferred

Name

CS-1047448

Role

alias

Source

itcmdb_public

Preferred

Name

Campneoside I

Role

alias

Source

HERB_v2

Preferred

Name

Campneoside I

Role

alias

Source

itcmdb_public

Preferred

Name

G89136

Role

alias

Source

itcmdb_public

Preferred

Name

G89136

Role

alias

Source

HERB_v2

Preferred

Name

HY-N12718

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N12718

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.清热泻火药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and fire-purging medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

密蒙花Buddleja officinalis((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)-2-methoxyethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate95519-12-3CHEMBL450295CS-1047448Campneoside IG89136HY-N12718[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN019509HBIN019510

Npass

NPC134405

Tcmid

3052

Tcmsp

MOL005919MOL006674

Sym Map

SMIT07611SMIT14557

Pub Chem

5315651

Tcmbank

TCMBANKIN003411TCMBANKIN060210

Etcm Ingredient

campneoside

Itcmdb Generated

ITX-INGREDIENT-81AB0A20E476ITX-INGREDIENT-929E45DD9C5E

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H38O16/c1-13-23(37)24(38)25(39)30(43-13)46-28-26(40)29(42-12-21(41-2)15-5-7-17(33)19(35)10-15)44-20(11-31)27(28)45-22(36)8-4-14-3-6-16(32)18(34)9-14/h3-10,13,20-21,23-35,37-40H,11-12H2,1-2H3/b8-4+/t13-,20+,21?,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1

Mol Wt

654.6180000000007

Smiles

C([H])([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC(\C([H])=C([H])\c3c([H])c([H])c(O[H])c(O[H])c3[H])=O)[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@@]([H])(OC([H])([H])[H])c4c([H ])c([H])c(O[H])c(O[H])c4[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

37 Flag

C Count

Mol Log P

-0.8709

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

OWIYIDLFNMCIFO-HGTLEYCVSA-N

Ob Score

3.2823.282471772

Suppress

Tcm Name

密蒙花

Mol2 Path

/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/密蒙花/structure/campneoside.mol2

Num Hdonors

Tcm Name En

Buddleja officinalis

Level1 Name

2.清热药(64-64)

Level2 Name

1.清热泻火药(13-13)

Num H Donors

Drug Likeness

0.081

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and fire-purging medicinal

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)O)CO)OCC(C4=CC(=C(C=C4)O)O)OC)O)O)O)O

Molecule Weight

654.68

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCC(C4=CC(=C(C=C4)O)O)OC)O)O)O)O

Herb Alias Names

Campneoside I[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)-2-methoxyethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate95519-12-3CHEMBL450295HY-N12718CS-1047448G89136

Molecular Weight

654.220

Molecular Volume

409

Molecular Weight

655

Molecular Formula

C30H38O16

Molecular Formula

C30H38O16

Molecular Formula

C30H38O16

Num Rotatable Bonds

Molecular Polar Surface Area

255

Fda Maximum Daily Dose (Fdamdd)

0.008

Quantitative Estimate Of Drug Likeness（Qed）

0.081