Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31542
- Core Entity Id
- 38247
- Source Entity Count
- 1
- Preferred Name
- Rabdoserrin a
- Name En
- Pubchem Id
- 131676066
- Smiles Canonical
- CC12CCC(C34C1CC(C56C3CCC(C5O)C(=C)C6=O)OC4OC2)O
- Molecular Formula
- C20H26O5
- Molecular Weight
- 346.4230
- Inchikey
- MOBGVVQDJSDAER-IHZHEZINSA-N
- Inchi
- InChI=1S/C20H26O5/c1-9-10-3-4-11-19-12-7-14(20(11,15(9)22)16(10)23)25-17(19)24-8-18(12,2)6-5-13(19)21/h10-14,16-17,21,23H,1,3-8H2,2H3/t10-,11+,12-,13+,14-,16-,17-,18+,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]([C@@]34[C@@H]1C[C@H]([C@]56[C@H]3CC[C@@H]([C@H]5O)C(=C)C6=O)O[C@H]4OC2)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4212
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rabdoserrin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rabdoserrin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rabdoserrin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rabdoserrin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,5R,8R,10R,11S,14R,17S,18R,20R)-2,20-Dihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,5R,8R,10R,11S,14R,17S,18R,20R)-2,20-Dihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
96685-01-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
96685-01-7
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-57329
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-57329
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,5R,8R,10R,11S,14R,17S,18R,20R)-2,20-Dihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-one96685-01-7DA-57329
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041852
Tcmid
18469
Pub Chem
131676066137706282
Tcmbank
TCMBANKIN034133
Etcm Ingredient
Rabdoserrin A
Itcmdb Generated
ITX-INGREDIENT-41B751C65CE6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O5/c1-9-10-3-4-11-19-12-7-14(20(11,15(9)22)16(10)23)25-17(19)24-8-18(12,2)6-5-13(19)21/h10-14,16-17,21,23H,1,3-8H2,2H3/t10-,11+,12-,13+,14-,16-,17-,18+,19+,20+/m1/s1
Mol Wt
346.4230000000001
Smiles
CC12CCC(C34C1CC(C56C3CCC(C5O)C(=C)C6=O)OC4OC2)O
Mol Log P
1.4212
In Ch Ikey
MOBGVVQDJSDAER-IHZHEZINSA-N
Num Hdonors
2
Drug Likeness
0.649
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CC[C@@H]([C@@]34[C@@H]1C[C@H]([C@]56[C@H]3CC[C@@H]([C@H]5O)C(=C)C6=O)O[C@H]4OC2)O
Canonical Smiles
CC12CCC(C34C1CC(C56C3CCC(C5O)C(=C)C6=O)OC4OC2)O
Herb Alias Names
96685-01-7(1R,2S,5R,8R,10R,11S,14R,17S,18R,20R)-2,20-Dihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-oneDA-57329
Molecular Weight
346.180
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.830
Quantitative Estimate Of Drug Likeness（Qed）
0.649