IngredientID 13528

Camellianin a

C29H32O15

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13528
Core Entity Id: 18206
Source Entity Count: 1
Preferred Name: Camellianin a
Name En
Pubchem Id: 5487343
Smiles Canonical: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)COC(=O)C)O)O)O
Molecular Formula: C29H32O15
Molecular Weight: 620.5600
Inchikey: RHJULGLSOARXMO-YXRGHUGASA-N
Inchi: InChI=1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25+,26+,27+,28-,29+/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)COC(=O)C)O)O)O
Cas Id
Ob Score
Mol Logp: -0.5275
Num H Donors: 7
Num H Acceptors: 15
Num Rotatable Bonds: 7
Drug Likeness: 0.1650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Camellianin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Camellianin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Camellianin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

camellianin a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

((2R,3S,4R,5R,6S)-4,5-Dihydroxy-6-((7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy)-3-(((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)methyl acetic acid

Role

alias

Source

itcmdb_public

Preferred

Name

((2R,3S,4R,5R,6S)-4,5-Dihydroxy-6-((7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy)-3-(((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)methyl acetic acid

Role

alias

Source

HERB_v2

Preferred

Name

109232-77-1

Role

alias

Source

itcmdb_public

Preferred

Name

109232-77-1

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 5-((6-O-acetyl-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-7-hydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 5-((6-O-acetyl-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-7-hydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60148851

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60148851

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

camellianinA

Role

alias

Source

HERB_v2

Preferred

Name

camellianinA

Role

alias

Source

itcmdb_public

Preferred

Name

茶叶

Role

TCM_name

Source

TCMBank

Preferred

Name

CHA YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Tea

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

((2R,3S,4R,5R,6S)-4,5-Dihydroxy-6-((7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy)-3-(((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)methyl acetic acid109232-77-14H-1-Benzopyran-4-one, 5-((6-O-acetyl-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-7-hydroxy-2-(4-hydroxyphenyl)-DTXSID60148851[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetatecamellianinA茶叶CHA YECommon Tea

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN019464

Npass

NPC74464

Tcmid

3035

Pub Chem

5487343

Tcmbank

TCMBANKIN028817TCMBANKIN052228

Etcm Ingredient

Camellianin A

Itcmdb Generated

ITX-INGREDIENT-0DB816BA4B70ITX-INGREDIENT-4C57B112596C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25+,26+,27+,28-,29+/m0/s1

Mol Wt

620.5600000000004

Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)COC(=O)C)O)O)O

Mol Log P

-0.5275000000000001

In Ch Ikey

RHJULGLSOARXMO-YXRGHUGASA-N

Tcm Name

茶叶

Tcm Name2

CHA YE

Mol2 Path

/TCM_database/2003_3d_all/1109.mol2

Reference

636

Num Hdonors

Tcm Name En

Common Tea

Drug Likeness

0.165

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)COC(=O)C)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)COC(=O)C)O)O)O

Herb Alias Names

109232-77-1[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetateDTXSID60148851camellianinA4H-1-Benzopyran-4-one, 5-((6-O-acetyl-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-7-hydroxy-2-(4-hydroxyphenyl)-((2R,3S,4R,5R,6S)-4,5-Dihydroxy-6-((7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy)-3-(((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)methyl acetic acid((2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl)oxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl acetate[(2R,3S,4R,5R,6S)-4,5-Dihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}-3-{[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetic acid[(2R,3S,4R,5R,6S)-4,5-DIHYDROXY-6-{[7-HYDROXY-2-(4-HYDROXYPHENYL)-4-OXOCHROMEN-5-YL]OXY}-3-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXAN-2-YL]METHYL ACETATE

Molecular Weight

620.170

Molecular Weight

620.6 g/mol

Molecular Formula

C29H32O15

Molecular Formula

C29H32O15

Molecular Formula

C29H32O15

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.010

Quantitative Estimate Of Drug Likeness（Qed）

0.165