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
- 31566
- Core Entity Id
- 38273
- Source Entity Count
- 1
- Preferred Name
- Rabdoternin h
- Name En
- Pubchem Id
- 132494144
- Smiles Canonical
- CC(=O)OC1CCC(C(C12COC(=O)C34C2CCC(C3)C(=C)C4O)CO)(C)C
- Molecular Formula
- C22H32O6
- Molecular Weight
- 392.4920
- Inchikey
- RPLZQUFOQWPLDE-SHZASCDGSA-N
- Inchi
- InChI=1S/C22H32O6/c1-12-14-5-6-15-21(9-14,18(12)25)19(26)27-11-22(15)16(10-23)20(3,4)8-7-17(22)28-13(2)24/h14-18,23,25H,1,5-11H2,2-4H3/t14-,15-,16-,17+,18-,21+,22+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)[C@H]4O)CO)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2232
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rabdoternin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rabdoternin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rabdoternin h
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',9'(4'aH)-dione, 6-(acetyloxy)tetrahydro-2-(hydroxymethyl)-3,3-dimethyl-8'-methylene-, (1S,2R,4'aS,6S,7'R,9'aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',9'(4'aH)-dione, 6-(acetyloxy)tetrahydro-2-(hydroxymethyl)-3,3-dimethyl-8'-methylene-, (1S,2R,4'aS,6S,7'R,9'aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',9'(4'aH)-dione, 6-(acetyloxy)tetrahydro-2-(hydroxymethyl)-3,3-dimethyl-8'-methylene-, (1S,2R,4'aS,6S,7'R,9'aS)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041877
Tcmid
18493
Pub Chem
132494144
Tcmbank
TCMBANKIN049162
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O6/c1-12-14-5-6-15-21(9-14,18(12)25)19(26)27-11-22(15)16(10-23)20(3,4)8-7-17(22)28-13(2)24/h14-18,23,25H,1,5-11H2,2-4H3/t14-,15-,16-,17+,18-,21+,22+/m1/s1
Mol Wt
392.4920000000001
Smiles
CC(=O)OC1CCC(C(C12COC(=O)C34C2CCC(C3)C(=C)C4O)CO)(C)C
Mol Log P
2.223199999999999
In Ch Ikey
RPLZQUFOQWPLDE-SHZASCDGSA-N
Mol2 Path
/TCM_database/2007_3d_all/18508.mol2
Reference
2265
Num Hdonors
2
Drug Likeness
0.553
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)[C@H]4O)CO)(C)C
Canonical Smiles
CC(=O)OC1CCC(C(C12COC(=O)C34C2CCC(C3)C(=C)C4O)CO)(C)C
Herb Alias Names
Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',9'(4'aH)-dione, 6-(acetyloxy)tetrahydro-2-(hydroxymethyl)-3,3-dimethyl-8'-methylene-, (1S,2R,4'aS,6S,7'R,9'aS)-
Molecular Weight
392.5 g/mol
Molecular Formula
C22H32O6
Molecular Formula
C22H32O6
Num Rotatable Bonds
2