Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31561
- Core Entity Id
- 38268
- Source Entity Count
- 1
- Preferred Name
- Rabdoternin c
- Name En
- Pubchem Id
- 101835386
- Smiles Canonical
- CC(=O)OC1C2C(CCCC23COC1(C45C3CCC(C4O)C(=C)C5OC(=O)C)O)(C)C
- Molecular Formula
- C24H34O7
- Molecular Weight
- 434.5290
- Inchikey
- ZPDVFDNDMSYUSR-WLMSFTOLSA-N
- Inchi
- InChI=1S/C24H34O7/c1-12-15-7-8-16-22-10-6-9-21(4,5)17(22)20(31-14(3)26)24(28,29-11-22)23(16,18(15)27)19(12)30-13(2)25/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16-,17+,18+,19+,20-,22+,23+,24-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@@]1([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)[C@H]5OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3382
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rabdoternin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rabdoternin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rabdoternin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,5S,7R,8S,9S,10S,11R,18R)-10-(Acetyloxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.1,.0,.0,)octadecan-7-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,5S,7R,8S,9S,10S,11R,18R)-10-(Acetyloxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.1,.0,.0,)octadecan-7-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
128887-82-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
128887-82-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736048
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040736048
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL253550
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL253550
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,5S,7R,8R,9R,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,5S,7R,8R,9R,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,5S,7R,8S,9S,10S,11R,18R)-10-(Acetyloxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.1,.0,.0,)octadecan-7-yl acetic acid128887-82-1AKOS040736048CHEMBL253550[(1R,2S,5S,7R,8R,9R,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041872
Tcmid
18488
Pub Chem
10183538644445759
Tcmbank
TCMBANKIN036989
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H34O7/c1-12-15-7-8-16-22-10-6-9-21(4,5)17(22)20(31-14(3)26)24(28,29-11-22)23(16,18(15)27)19(12)30-13(2)25/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16-,17+,18+,19+,20-,22+,23+,24-/m0/s1
Mol Wt
434.5290000000002
Smiles
CC(=O)OC1C2C(CCCC23COC1(C45C3CCC(C4O)C(=C)C5OC(=O)C)O)(C)C
Mol Log P
2.338200000000001
In Ch Ikey
ZPDVFDNDMSYUSR-WLMSFTOLSA-N
Mol2 Path
/TCM_database/2007_3d_all/18503.mol2
Reference
660, 1521, 4067
Num Hdonors
2
Drug Likeness
0.508
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@@]1([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)[C@H]5OC(=O)C)O
Canonical Smiles
CC(=O)OC1C2C(CCCC23COC1(C45C3CCC(C4O)C(=C)C5OC(=O)C)O)(C)C
Herb Alias Names
128887-82-1[(1R,2S,5S,7R,8R,9R,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate((1R,2S,5S,7R,8R,9R,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-10-yl) acetate(1R,2S,5S,7R,8S,9S,10S,11R,18R)-10-(Acetyloxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.1,.0,.0,)octadecan-7-yl acetic acid(1R,2S,5S,7R,8S,9S,10S,11R,18R)-10-(Acetyloxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1,.0,.0,]octadecan-7-yl acetic acidCHEMBL253550AKOS040736048
Molecular Weight
434.5 g/mol
Molecular Formula
C24H34O7
Molecular Formula
C24H34O7
Num Rotatable Bonds
2