IngredientID 34114

Styraxlignolide b

C26H28O12

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34114
Core Entity Id: 41114
Source Entity Count: 1
Preferred Name: Styraxlignolide b
Name En
Pubchem Id: 11752938
Smiles Canonical: COC1=C(C=CC(=C1)C2C3C(CO2)C(OC3=O)C4=CC5=C(C=C4)OCO5)OC6C(C(C(C(O6)CO)O)O)O
Molecular Formula: C26H28O12
Molecular Weight: 532.4980
Inchikey: HMBAEDHCQQWOCW-KVDZAEMRSA-N
Inchi: InChI=1S/C26H28O12/c1-32-16-6-12(3-5-15(16)36-26-22(30)21(29)20(28)18(8-27)37-26)24-19-13(9-33-24)23(38-25(19)31)11-2-4-14-17(7-11)35-10-34-14/h2-7,13,18-24,26-30H,8-10H2,1H3/t13-,18-,19-,20-,21+,22-,23+,24+,26-/m1/s1
Isomeric Smiles: COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Cas Id
Ob Score
Mol Logp: 0.2044
Num H Donors: 4
Num H Acceptors: 12
Num Rotatable Bonds: 6
Drug Likeness: 0.3750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Styraxlignolide B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Styraxlignolide b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Styraxlignolide b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

styraxlignolide B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

日本安息香茎皮*

Role

TCM_name

Source

TCMBank

Preferred

Name

RI BEN AN XI XIANG JING PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Snowbell Stem-bark

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3R,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo(3,4-c)furan-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one

Role

alias

Source

HERB_v2

Preferred

Name

823214-02-4

Role

alias

Source

itcmdb_public

Preferred

Name

823214-02-4

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL519719

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL519719

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

日本安息香茎皮*RI BEN AN XI XIANG JING PIJapanese Snowbell Stem-bark(3R,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo(3,4-c)furan-4-one(3R,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one823214-02-4CHEMBL519719

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN045021

Npass

NPC186316

Tcmid

20407

Pub Chem

11752938

Tcmbank

TCMBANKIN044343

Etcm Ingredient

styraxlignolide B

Itcmdb Generated

ITX-INGREDIENT-15C23C102C54

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H28O12/c1-32-16-6-12(3-5-15(16)36-26-22(30)21(29)20(28)18(8-27)37-26)24-19-13(9-33-24)23(38-25(19)31)11-2-4-14-17(7-11)35-10-34-14/h2-7,13,18-24,26-30H,8-10H2,1H3/t13-,18-,19-,20-,21+,22-,23+,24+,26-/m1/s1

Mol Wt

532.4980000000003

Mol Log P

0.2043999999999998

In Ch Ikey

HMBAEDHCQQWOCW-KVDZAEMRSA-N

Tcm Name

日本安息香茎皮*

Tcm Name2

RI BEN AN XI XIANG JING PI

Mol2 Path

/TCM_database/2007_3d_all/20423.mol2

Reference

4787

Num Hdonors

Tcm Name En

Japanese Snowbell Stem-bark

Drug Likeness

0.375

Num Hacceptors

Isomeric Smiles

COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

Canonical Smiles

COC1=C(C=CC(=C1)C2C3C(CO2)C(OC3=O)C4=CC5=C(C=C4)OCO5)OC6C(C(C(C(O6)CO)O)O)O

Herb Alias Names

(3R,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one(3R,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo(3,4-c)furan-4-oneCHEMBL519719823214-02-4

Molecular Weight

532.160

Molecular Weight

532.5 g/mol

Molecular Formula

C26H28O12

Molecular Formula

C26H28O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.017

Quantitative Estimate Of Drug Likeness（Qed）

0.375