IngredientID 13091

Bryophyllin a

C26H32O8

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13091
Core Entity Id: 17721
Source Entity Count: 1
Preferred Name: Bryophyllin a
Name En
Pubchem Id: 5488801
Smiles Canonical: CC12CC(C3C(C1(CCC2C4=COC(=O)C=C4)O)CCC56C3(C7CC(C5)OC(O7)(O6)C)C=O)O
Molecular Formula: C26H32O8
Molecular Weight: 472.5340
Inchikey: BMRNQSAXDJQXEL-BGJAGFQLSA-N
Inchi: InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23+,24-,25+,26-/m0/s1
Isomeric Smiles: C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)O[C@](O7)(O6)C)C=O)O
Cas Id
Ob Score
Mol Logp: 2.2512
Num H Donors: 2
Num H Acceptors: 8
Num Rotatable Bonds: 2
Drug Likeness: 0.6300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Bryophyllin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bryophyllin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Bryophyllin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bryophyllin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

落地生根

Role

TCM_name

Source

TCMBank

Preferred

Name

LUO DI SHENG GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Air-plant

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

105608-32-0

Role

alias

Source

itcmdb_public

Preferred

Name

105608-32-0

Role

alias

Source

HERB_v2

Preferred

Name

Bryophyllin-A

Role

alias

Source

HERB_v2

Preferred

Name

Bryophyllin-A

Role

alias

Source

itcmdb_public

Preferred

Name

Bryotoxin C

Role

alias

Source

HERB_v2

Preferred

Name

Bryotoxin C

Role

alias

Source

itcmdb_public

Preferred

Name

Bufa-20,22-dienolide, 1,3,5-(ethylidynetris(oxy))-11,14-dihydroxy-19-oxo-, (1beta(R),3beta,5beta,11alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Bufa-20,22-dienolide, 1,3,5-(ethylidynetris(oxy))-11,14-dihydroxy-19-oxo-, (1beta(R),3beta,5beta,11alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL521354

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL521354

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID801317555

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID801317555

Role

alias

Source

HERB_v2

Preferred

Name

bryotoxin C

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

落地生根LUO DI SHENG GENAir-plant(1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde105608-32-0Bryophyllin-ABryotoxin CBufa-20,22-dienolide, 1,3,5-(ethylidynetris(oxy))-11,14-dihydroxy-19-oxo-, (1beta(R),3beta,5beta,11alpha)-CHEMBL521354DTXSID801317555

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN018938

Npass

NPC248703

Tcmid

2689

Tcm Id

19732

Pub Chem

5488801

Tcmbank

TCMBANKIN041957

Etcm Ingredient

Bryophyllin A

Itcmdb Generated

ITX-INGREDIENT-2EF640539603

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23+,24-,25+,26-/m0/s1

Mol Wt

472.5340000000004

Mol Log P

2.2512

In Ch Ikey

BMRNQSAXDJQXEL-BGJAGFQLSA-N

Tcm Name

落地生根

Tcm Name2

LUO DI SHENG GEN

Mol2 Path

/TCM_database/2007_3d_all/02689.mol2

Reference

660

Num Hdonors

Tcm Name En

Air-plant

Drug Likeness

0.63

Num Hacceptors

Isomeric Smiles

C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)O[C@](O7)(O6)C)C=O)O

Canonical Smiles

CC12CC(C3C(C1(CCC2C4=COC(=O)C=C4)O)CCC56C3(C7CC(C5)OC(O7)(O6)C)C=O)O

Herb Alias Names

Bryophyllin-ABryotoxin C105608-32-0(1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehydeBufa-20,22-dienolide, 1,3,5-(ethylidynetris(oxy))-11,14-dihydroxy-19-oxo-, (1beta(R),3beta,5beta,11alpha)-(1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo(14.3.1.114,18.01,13.04,12.05,9)henicosane-13-carbaldehydeCHEMBL521354DTXSID801317555

Molecular Weight

472.210

Molecular Weight

472.5 g/mol

Molecular Formula

C26H32O8

Molecular Formula

C26H32O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.988

Quantitative Estimate Of Drug Likeness（Qed）

0.630