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
- 32045
- Core Entity Id
- 38808
- Source Entity Count
- 1
- Preferred Name
- Rosthornin b
- Name En
- Pubchem Id
- 91895327
- Smiles Canonical
- CC(=O)OCC1(CCCC2(C1CC(C34C2C(CC(C3)(C(=C)C4=O)O)OC(=O)C)O)C)C
- Molecular Formula
- C24H34O7
- Molecular Weight
- 434.5290
- Inchikey
- ZVPVWNQCJBMJLV-VKIZWZQCSA-N
- Inchi
- InChI=1S/C24H34O7/c1-13-20(28)24-11-23(13,29)10-16(31-15(3)26)19(24)22(5)8-6-7-21(4,12-30-14(2)25)17(22)9-18(24)27/h16-19,27,29H,1,6-12H2,2-5H3/t16-,17+,18+,19-,21-,22+,23-,24-/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@](C3)(C(=C)C4=O)O)OC(=O)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.3249
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rosthornin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rosthornin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rosthornin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Rosthornin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Rosthornin B
Role
alias
Source
HERB_v2
Preferred
No
Name
125181-21-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
125181-21-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962231
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962231
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0016747
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0016747
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-67289
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67289
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10267
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10267
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1339
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1339
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,4S,5R,9R,10S,11S,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,4S,5R,9R,10S,11S,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Rosthornin B125181-21-7AKOS032962231CS-0016747DA-67289FS-10267HY-N1339[(1R,2R,4S,5R,9R,10S,11S,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042459
Npass
NPC111597
Tcmid
18918
Pub Chem
91895327
Tcmbank
TCMBANKIN044266
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H34O7/c1-13-20(28)24-11-23(13,29)10-16(31-15(3)26)19(24)22(5)8-6-7-21(4,12-30-14(2)25)17(22)9-18(24)27/h16-19,27,29H,1,6-12H2,2-5H3/t16-,17+,18+,19-,21-,22+,23-,24-/m0/s1
Mol Wt
434.5290000000003
Smiles
CC(=O)OCC1(CCCC2(C1CC(C34C2C(CC(C3)(C(=C)C4=O)O)OC(=O)C)O)C)C
Mol Log P
2.3249
In Ch Ikey
ZVPVWNQCJBMJLV-VKIZWZQCSA-N
Mol2 Path
/TCM_database/2007_3d_all/18933.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.518
Num Hacceptors
7
Isomeric Smiles
CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@](C3)(C(=C)C4=O)O)OC(=O)C)O)C)C
Canonical Smiles
CC(=O)OCC1(CCCC2(C1CC(C34C2C(CC(C3)(C(=C)C4=O)O)OC(=O)C)O)C)C
Herb Alias Names
125181-21-7[(1R,2R,4S,5R,9R,10S,11S,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate(-)-Rosthornin BHY-N1339AKOS032962231DA-67289FS-10267CS-0016747
Molecular Weight
434.5 g/mol
Molecular Formula
C24H34O7
Molecular Formula
C24H34O7
Num Rotatable Bonds
3