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
- 25834
- Core Entity Id
- 31908
- Source Entity Count
- 1
- Preferred Name
- Melissoidesin e
- Name En
- Pubchem Id
- 101352810
- Smiles Canonical
- CC(=O)OC1CCC2(C3C(CC4CC3(C(C(C2C1(C)C)OC(=O)C)O)C(C4=C)O)O)C
- Molecular Formula
- C24H36O7
- Molecular Weight
- 436.5450
- Inchikey
- FRNWBAJBSISRNI-JVBMZBMASA-N
- Inchi
- InChI=1S/C24H36O7/c1-11-14-9-15(27)18-23(6)8-7-16(30-12(2)25)22(4,5)19(23)17(31-13(3)26)21(29)24(18,10-14)20(11)28/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,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@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)O)[C@@H](C4=C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.9710
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melissoidesin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Melissoidesin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Melissoidesin e
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,2R,3R,4S,6S,9S,10S,11S,13S,15R)-3-acetyloxy-2,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((1S,2R,3R,4S,6S,9S,10S,11S,13S,15R)-3-acetyloxy-2,11,15-trihydroxy-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 E
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Melissoidesin E
Role
alias
Source
itcmdb_public
Preferred
No
Name
256448-80-3
Role
alias
Source
HERB_v2
Preferred
No
Name
256448-80-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaur-16-ene-3,6,7,11,15-pentol, 3,6-diacetate, (3beta,6alpha,7beta,11beta,15beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaur-16-ene-3,6,7,11,15-pentol, 3,6-diacetate, (3beta,6alpha,7beta,11beta,15beta)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苞叶香茶菜BAO YE XIANG CHA CAIBractleaf Rabdosia((1S,2R,3R,4S,6S,9S,10S,11S,13S,15R)-3-acetyloxy-2,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate(+)-Melissoidesin E256448-80-3Kaur-16-ene-3,6,7,11,15-pentol, 3,6-diacetate, (3beta,6alpha,7beta,11beta,15beta)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034705
Npass
NPC185453
Tcmid
13685
Pub Chem
101352810
Tcmbank
TCMBANKIN040559
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H36O7/c1-11-14-9-15(27)18-23(6)8-7-16(30-12(2)25)22(4,5)19(23)17(31-13(3)26)21(29)24(18,10-14)20(11)28/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16+,17-,18+,19-,20-,21+,23+,24+/m1/s1
Mol Wt
436.5450000000002
Mol Log P
1.971
In Ch Ikey
FRNWBAJBSISRNI-JVBMZBMASA-N
Tcm Name
苞叶香茶菜
Tcm Name2
BAO YE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/13692.mol2
Reference
4067, 4760
Num Hdonors
3
Tcm Name En
Bractleaf Rabdosia
Drug Likeness
0.448
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)O)[C@@H](C4=C)O)O)C
Canonical Smiles
CC(=O)OC1CCC2(C3C(CC4CC3(C(C(C2C1(C)C)OC(=O)C)O)C(C4=C)O)O)C
Herb Alias Names
(+)-Melissoidesin EKaur-16-ene-3,6,7,11,15-pentol, 3,6-diacetate, (3beta,6alpha,7beta,11beta,15beta)-256448-80-3((1S,2R,3R,4S,6S,9S,10S,11S,13S,15R)-3-acetyloxy-2,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate[(1S,2R,3R,4S,6S,9S,10S,11S,13S,15R)-3-acetyloxy-2,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Molecular Weight
436.5 g/mol
Molecular Formula
C24H36O7
Num Rotatable Bonds
2