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
- 25835
- Core Entity Id
- 31909
- Source Entity Count
- 1
- Preferred Name
- Melissoidesin f
- Name En
- Pubchem Id
- 44584349
- Smiles Canonical
- CC(=O)OC1CCC2(C3C(CC4CC3(CC(C2C1(C)C)OC(=O)C)C(C4=C)O)O)C
- Molecular Formula
- C24H36O6
- Molecular Weight
- 420.5460
- Inchikey
- ASAPVQRSVCXVGY-SYWCRNCLSA-N
- Inchi
- InChI=1S/C24H36O6/c1-12-15-9-16(27)19-23(6)8-7-18(30-14(3)26)22(4,5)20(23)17(29-13(2)25)11-24(19,10-15)21(12)28/h15-21,27-28H,1,7-11H2,2-6H3/t15-,16+,17+,18+,19+,20-,21-,23+,24+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C1(C)C)OC(=O)C)[C@@H](C4=C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0002
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melissoidesin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Melissoidesin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Melissoidesin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
苞叶香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAO YE XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bractleaf Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1S,3S,4S,6S,9S,10S,11S,13S,15R)-3-acetyloxy-11,15-dihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Melissoidesin F
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Melissoidesin F
Role
alias
Source
HERB_v2
Preferred
No
Name
256448-81-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
256448-81-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL457827
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL457827
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaur-16-ene-3,6,11,15-tetrol, 3,6-diacetate, (3beta,6alpha,11beta,15beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaur-16-ene-3,6,11,15-tetrol, 3,6-diacetate, (3beta,6alpha,11beta,15beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,3S,4S,6S,9S,10S,11S,13S,15R)-3-acetyloxy-11,15-dihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苞叶香茶菜BAO YE XIANG CHA CAIBractleaf Rabdosia((1S,3S,4S,6S,9S,10S,11S,13S,15R)-3-acetyloxy-11,15-dihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate(+)-Melissoidesin F256448-81-4CHEMBL457827Kaur-16-ene-3,6,11,15-tetrol, 3,6-diacetate, (3beta,6alpha,11beta,15beta)-[(1S,3S,4S,6S,9S,10S,11S,13S,15R)-3-acetyloxy-11,15-dihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034706
Npass
NPC127240
Tcmid
13686
Pub Chem
44584349
Tcmbank
TCMBANKIN040728
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H36O6/c1-12-15-9-16(27)19-23(6)8-7-18(30-14(3)26)22(4,5)20(23)17(29-13(2)25)11-24(19,10-15)21(12)28/h15-21,27-28H,1,7-11H2,2-6H3/t15-,16+,17+,18+,19+,20-,21-,23+,24+/m1/s1
Mol Wt
420.5460000000002
Mol Log P
3.000200000000002
In Ch Ikey
ASAPVQRSVCXVGY-SYWCRNCLSA-N
Tcm Name
苞叶香茶菜
Tcm Name2
BAO YE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/13693.mol2
Reference
4067, 4760
Num Hdonors
2
Tcm Name En
Bractleaf Rabdosia
Drug Likeness
0.527
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C1(C)C)OC(=O)C)[C@@H](C4=C)O)O)C
Canonical Smiles
CC(=O)OC1CCC2(C3C(CC4CC3(CC(C2C1(C)C)OC(=O)C)C(C4=C)O)O)C
Herb Alias Names
(+)-Melissoidesin F256448-81-4Kaur-16-ene-3,6,11,15-tetrol, 3,6-diacetate, (3beta,6alpha,11beta,15beta)-((1S,3S,4S,6S,9S,10S,11S,13S,15R)-3-acetyloxy-11,15-dihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate[(1S,3S,4S,6S,9S,10S,11S,13S,15R)-3-acetyloxy-11,15-dihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateCHEMBL457827
Molecular Weight
420.5 g/mol
Molecular Formula
C24H36O6
Num Rotatable Bonds
2