IngredientID 14788

Citrusin a

C26H34O12

Relationship Network

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14788
Core Entity Id: 19601
Source Entity Count: 1
Preferred Name: Citrusin a
Name En
Pubchem Id: 101601468
Smiles Canonical: c1([H])c([C@@](O[H])([H])[C@@](C([H])([H])O[H])([H])Oc2c([H])c([H])c(\C([H])=C([H])\C([H])([H])O[H])c([H])c2OC([H])([H])[H])c([H])c(OC([H])([H])[H])c(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])( O[H])[C@]([H])(O[H])[C@@]3([H])O[H])c1[H]
Molecular Formula: C26H34O12
Molecular Weight: 538.5460
Inchikey: WHKMPWQXESJAPI-DTFCWUHSSA-N
Inchi: InChI=1S/C26H34O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3+/t20?,21-,22?,23-,24+,25-,26-/m1/s1
Isomeric Smiles: COC1=C(C=CC(=C1)/C=C/CO)OC(CO)C(C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O
Cas Id
Ob Score: 25.0380
Mol Logp: -0.6387
Num H Donors: 7
Num H Acceptors: 12
Num Rotatable Bonds: 12
Drug Likeness: 0.1810
Polar Surface Area: 188.0000
Molecular Volume: 350.0000
Alogp: 0.0000

Names

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

Name

Citrusin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Citrusin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Citrusin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

citrusin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

citrusin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

北沙蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

Glehnia littoralis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[4-[1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-2-[4-[1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:175979

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:175979

Role

alias

Source

HERB_v2

Preferred

Name

citrusin a

Role

alias

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

4.补阴药(17-17)

Role

level2_name

Source

TCMBank

Preferred

Name

yin-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

北沙蔘Glehnia littoralis(2S,3R,4S,5S,6R)-2-[4-[1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:17597913.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021010

Tcmid

3775

Tcmsp

MOL013438

Sym Map

SMIT14086SMIT14703

Pub Chem

101601468131752579

Tcmbank

TCMBANKIN040864

Etcm Ingredient

citrusin A

Itcmdb Generated

ITX-INGREDIENT-168AAF7F3B79

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C26H34O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3+/t20?,21-,22?,23-,24+,25-,26-/m1/s1

Mol Wt

538.5460000000003

Smiles

c1([H])c([C@@](O[H])([H])[C@@](C([H])([H])O[H])([H])Oc2c([H])c([H])c(\C([H])=C([H])\C([H])([H])O[H])c([H])c2OC([H])([H])[H])c([H])c(OC([H])([H])[H])c(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])( O[H])[C@]([H])(O[H])[C@@]3([H])O[H])c1[H]

37 Flag

C Count

Mol Log P

-0.6387000000000009

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

WHKMPWQXESJAPI-DTFCWUHSSA-N

Ob Score

25.03825.03802125.03802104

Suppress

Tcm Name

北沙蔘

Mol2 Path

/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/北沙蔘/Structure/3D/citrusin A.mol2

Reference

4154

Num Hdonors

Tcm Name En

Glehnia littoralis

Level1 Name

13.补虚药(60-62)

Level2 Name

4.补阴药(17-17)

Num H Donors

Drug Likeness

0.181

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yin-tonifying medicinal

Isomeric Smiles

COC1=C(C=CC(=C1)/C=C/CO)OC(CO)C(C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O

Molecule Weight

538.6

Num H Acceptors

Canonical Smiles

COC1=C(C=CC(=C1)C=CCO)OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O

Herb Alias Names

CHEBI:175979(2S,3R,4S,5S,6R)-2-[4-[1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Molecular Weight

538.210

Molecular Volume

350

Molecular Weight

539

Molecule Formula

C26H34O12

Molecular Formula

C26H34O12

Molecular Formula

C26H34O12

Molecular Formula

C26H34O12

Num Rotatable Bonds

Link Ingredient Id

14086.0

Num Rotatable Bonds

Molecular Polar Surface Area

188

Fda Maximum Daily Dose (Fdamdd)

0.010

Quantitative Estimate Of Drug Likeness（Qed）

0.181