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
- 13832
- Core Entity Id
- 18544
- Source Entity Count
- 1
- Preferred Name
- Caryoptin
- Name En
- Pubchem Id
- 118701298
- Smiles Canonical
- CC1CC(C2(C(C1(C)C3CC4C=COC4O3)CCC(C25CO5)OC(=O)C)COC(=O)C)OC(=O)C
- Molecular Formula
- C26H36O9
- Molecular Weight
- 492.5650
- Inchikey
- QVORLEZTALRJNW-SHZKAIFQSA-N
- Inchi
- InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CC[C@H]([C@]25CO5)OC(=O)C)COC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.8995
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caryoptin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caryoptin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caryoptin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caryoptin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
50645-63-1
Role
alias
Source
HERB_v2
Preferred
No
Name
50645-63-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09070
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09070
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2269919
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2269919
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50331715
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50331715
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
50645-63-1C09070CHEMBL2269919DTXSID50331715
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019834
Tcmid
3246
Pub Chem
118701298442010
Tcmbank
TCMBANKIN016470
Etcm Ingredient
Caryoptin
Itcmdb Generated
ITX-INGREDIENT-2CB418EE57B7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26-/m1/s1
Mol Wt
492.5650000000004
Smiles
CC1CC(C2(C(C1(C)C3CC4C=COC4O3)CCC(C25CO5)OC(=O)C)COC(=O)C)OC(=O)C
Mol Log P
2.899500000000002
In Ch Ikey
QVORLEZTALRJNW-SHZKAIFQSA-N
Num Hdonors
0
Drug Likeness
0.325
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CC[C@H]([C@]25CO5)OC(=O)C)COC(=O)C)OC(=O)C
Canonical Smiles
CC1CC(C2(C(C1(C)C3CC4C=COC4O3)CCC(C25CO5)OC(=O)C)COC(=O)C)OC(=O)C
Herb Alias Names
50645-63-1C09070CHEMBL2269919DTXSID50331715
Molecular Weight
492.240
Molecular Weight
492.6 g/mol
Molecular Formula
C26H36O9
Molecular Formula
C26H36O9
Molecular Formula
C26H36O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.883
Quantitative Estimate Of Drug Likeness（Qed）
0.325