Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13076
- Core Entity Id
- 17703
- Source Entity Count
- 1
- Preferred Name
- Bryophyllin b
- Name En
- Pubchem Id
- 101424435
- Smiles Canonical
- CC(=O)OC1CC(CC2(C13C4C(CC2)C5(CCC(C5(CC4OC3O)C)C6=COC(=O)C=C6)O)O)O
- Molecular Formula
- C26H34O9
- Molecular Weight
- 490.5490
- Inchikey
- IJJFGJIZGZSCBF-PFNUTFQISA-N
- Inchi
- InChI=1S/C26H34O9/c1-13(27)34-19-9-15(28)10-24(31)7-5-17-21-18(35-22(30)26(19,21)24)11-23(2)16(6-8-25(17,23)32)14-3-4-20(29)33-12-14/h3-4,12,15-19,21-22,28,30-32H,5-11H2,1-2H3/t15-,16+,17?,18+,19+,21?,22+,23+,24-,25-,26?/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C[C@@H](C[C@@]2(C13[C@@H](O[C@H]4C3C(CC2)[C@]5(CC[C@@H]([C@]5(C4)C)C6=COC(=O)C=C6)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2056
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bryophyllin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bryophyllin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bryophyllin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bryophyllin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
落地生根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO DI SHENG GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Air-plant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Bufa-20,22-dienolide, 1-(acetyloxy)-11,19-epoxy-3,5,14,19-tetrahydroxy-, (1beta,3beta,5beta,11alpha,19R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bufa-20,22-dienolide, 1-(acetyloxy)-11,19-epoxy-3,5,14,19-tetrahydroxy-, (1beta,3beta,5beta,11alpha,19R)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
落地生根LUO DI SHENG GENAir-plantBufa-20,22-dienolide, 1-(acetyloxy)-11,19-epoxy-3,5,14,19-tetrahydroxy-, (1beta,3beta,5beta,11alpha,19R)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018939
Tcmid
2690
Pub Chem
101424435159571
Tcmbank
TCMBANKIN046281
Etcm Ingredient
Bryophyllin B
Itcmdb Generated
ITX-INGREDIENT-B53EF222F100
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H34O9/c1-13(27)34-19-9-15(28)10-24(31)7-5-17-21-18(35-22(30)26(19,21)24)11-23(2)16(6-8-25(17,23)32)14-3-4-20(29)33-12-14/h3-4,12,15-19,21-22,28,30-32H,5-11H2,1-2H3/t15-,16+,17?,18+,19+,21?,22+,23+,24-,25-,26?/m0/s1
Mol Wt
490.5490000000003
Mol Log P
1.2056
In Ch Ikey
IJJFGJIZGZSCBF-PFNUTFQISA-N
Tcm Name
落地生根
Tcm Name2
LUO DI SHENG GEN
Mol2 Path
/TCM_database/2007_3d_all/02690.mol2
Reference
660
Num Hdonors
4
Tcm Name En
Air-plant
Drug Likeness
0.449
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@H](C[C@@]2(C13[C@@H](O[C@H]4C3C(CC2)[C@]5(CC[C@@H]([C@]5(C4)C)C6=COC(=O)C=C6)O)O)O)O
Canonical Smiles
CC(=O)OC1CC(CC2(C13C4C(CC2)C5(CCC(C5(CC4OC3O)C)C6=COC(=O)C=C6)O)O)O
Herb Alias Names
Bufa-20,22-dienolide, 1-(acetyloxy)-11,19-epoxy-3,5,14,19-tetrahydroxy-, (1beta,3beta,5beta,11alpha,19R)-
Molecular Weight
490.220
Molecular Weight
490.5 g/mol
Molecular Formula
C26H34O9
Molecular Formula
C26H34O9
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.988
Quantitative Estimate Of Drug Likeness（Qed）
0.449