IngredientID 32201

Ruixianglangdusu b

C33H28O10

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32201
Core Entity Id: 38981
Source Entity Count: 1
Preferred Name: Ruixianglangdusu b
Name En
Pubchem Id: 390360
Smiles Canonical: COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC
Molecular Formula: C33H28O10
Molecular Weight: 584.5770
Inchikey: RCENZFSDCKZBLJ-RYNFHTSCSA-N
Inchi: InChI=1S/C33H28O10/c1-39-19-8-4-16(5-9-19)32-28(30(37)26-22(35)12-18(34)13-24(26)42-32)29-31(38)27-23(36)14-21(41-3)15-25(27)43-33(29)17-6-10-20(40-2)11-7-17/h4-15,28-29,32-36H,1-3H3/t28-,29-,32+,33+/m0/s1
Isomeric Smiles: COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC
Cas Id
Ob Score
Mol Logp: 5.3946
Num H Donors: 3
Num H Acceptors: 10
Num Rotatable Bonds: 6
Drug Likeness: 0.2700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ruixianglangdusu A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ruixianglangdusu B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ruixianglangdusu A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ruixianglangdusu A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ruixianglangdusu A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ruixianglangdusu B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ruixianglangdusu a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ruixianglangdusu a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ruixianglangdusu b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ruixianglangdusu b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ruixianglangdusu b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

朗读

Role

TCM_name

Source

TCMBank

Preferred

Name

LANG DU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Stellera

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R)-5,7-dihydroxy-3-[(2S,3R)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R)-5,7-dihydroxy-3-[(2S,3R)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

447454-49-1

Role

alias

Source

itcmdb_public

Preferred

Name

447454-49-1

Role

alias

Source

HERB_v2

Preferred

Name

Chamaejasmin A

Role

alias

Source

HERB_v2

Preferred

Name

Chamaejasmin A

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-687699

Role

alias

Source

itcmdb_public

Preferred

Name

NSC687699

Role

alias

Source

HERB_v2

Preferred

Name

Ruixianglangdusu B

Role

alias

Source

itcmdb_public

Preferred

Name

Ruixianglangdusu B

Role

alias

Source

HERB_v2

Preferred

Name

chamaejasmenin c

Role

alias

Source

TCMBank

Preferred

Name

ruixianglangdusu a

Role

alias

Source

TCMBank

Preferred

Name

Chamaejasmenin C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Chamaejasmenin c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2S,3S)-5,7-dihydroxy-3-[(2S,3S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-3-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-3-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-chroman-3-yl]-2-(4-methoxyphenyl)chroman-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

89595-70-0

Role

alias

Source

itcmdb_public

Preferred

Name

[3,3'-Bi-2H-1-benzopyran]-4,4'(3H,3'H)-dione, 5,5',7-trihydroxy-7'-methoxy-2,2'-bis(4-methoxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Ruixianglangdusu A朗读LANG DUChinese Stellera(2S,3R)-5,7-dihydroxy-3-[(2S,3R)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one447454-49-1Chamaejasmin ANSC-687699NSC687699chamaejasmenin c(2S,3S)-5,7-dihydroxy-3-[(2S,3S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one5,7-dihydroxy-3-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one5,7-dihydroxy-3-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-chroman-3-yl]-2-(4-methoxyphenyl)chroman-4-one89595-70-0[3,3'-Bi-2H-1-benzopyran]-4,4'(3H,3'H)-dione, 5,5',7-trihydroxy-7'-methoxy-2,2'-bis(4-methoxyphenyl)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN042633HBIN042634HBIN020203

Npass

NPC22219NPC69083NPC233105

Tcmid

19048190493460

Sym Map

SMIT26568SMIT26569SMIT22891

Pub Chem

390360102351387496376

Tcmbank

TCMBANKIN008094TCMBANKIN020650TCMBANKIN061846TCMBANKIN043517

Etcm Ingredient

Ruixianglangdusu AChamaejasmenin C

Itcmdb Generated

ITX-INGREDIENT-161E9D8DEF51ITX-INGREDIENT-21E58B2A43D6ITX-INGREDIENT-3DC7552157C5ITX-INGREDIENT-6D6B1D41C608ITX-INGREDIENT-B5A2BE07A985ITX-INGREDIENT-35A59E76C1A8ITX-INGREDIENT-D26C3F82234B

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C33H28O10/c1-39-19-8-4-16(5-9-19)32-28(30(37)26-22(35)12-18(34)13-24(26)42-32)29-31(38)27-23(36)14-21(41-3)15-25(27)43-33(29)17-6-10-20(40-2)11-7-17/h4-15,28-29,32-36H,1-3H3/t28-,29-,32+,33+/m0/s1

Mol Wt

584.5770000000002

Smiles

COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC

Mol Log P

5.394600000000007

Version

In Ch Ikey

RCENZFSDCKZBLJ-RYNFHTSCSA-N

Suppress

Tcm Name

朗读

Tcm Name2

LANG DU

Mol2 Path

/TCM_database/2007_3d_all/19063.mol2/TCM_database/2007_3d_all/19064.mol2

Reference

2125

Num Hdonors

Tcm Name En

Chinese Stellera

Drug Likeness

0.27

Num Hacceptors

Isomeric Smiles

COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC

Canonical Smiles

COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC

Herb Alias Names

Ruixianglangdusu B447454-49-1(2S,3R)-5,7-dihydroxy-3-[(2S,3R)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-oneChamaejasmin ANSC687699NSC-687699

Molecular Weight

584.170

Molecular Weight

584.6 g/mol

Molecular Formula

C33H28O10

Molecular Formula

C33H28O10

Molecular Formula

C33H28O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.744

Quantitative Estimate Of Drug Likeness（Qed）

0.270