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
- 13349
- Core Entity Id
- 18006
- Source Entity Count
- 1
- Preferred Name
- Caesaldekarin a
- Name En
- Pubchem Id
- 10383930
- Smiles Canonical
- CC1C2CC(C3(C(CCCC3(C2CC4=C1C=CO4)C)(C)C)O)OC(=O)C
- Molecular Formula
- C22H32O4
- Molecular Weight
- 360.4940
- Inchikey
- ALHFWFVPZTXDOE-WKPPJLGDSA-N
- Inchi
- InChI=1S/C22H32O4/c1-13-15-7-10-25-18(15)12-17-16(13)11-19(26-14(2)23)22(24)20(3,4)8-6-9-21(17,22)5/h7,10,13,16-17,19,24H,6,8-9,11-12H2,1-5H3/t13-,16-,17-,19+,21+,22+/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2C[C@H]([C@@]3([C@@]([C@H]2CC4=C1C=CO4)(CCCC3(C)C)C)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4545
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caesaldekarin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caesaldekarin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caesaldekarin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caesaldekarin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ALHFWFVPZTXDOE-WKPPJLGDSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALHFWFVPZTXDOE-WKPPJLGDSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C22H32O4/c1-13-15-7-10-25-18(15)12-17-16(13)11-19(26-14(2)23)22(24)20(3,4)8-6-9-21(17,22)5/h7,10,13,16-17,19,24H,6,8-9,11-12H2,1-5H3/t13-,16-,17-,19+,21+,22+/m0/s1
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C22H32O4/c1-13-15-7-10-25-18(15)12-17-16(13)11-19(26-14(2)23)22(24)20(3,4)8-6-9-21(17,22)5/h7,10,13,16-17,19,24H,6,8-9,11-12H2,1-5H3/t13-,16-,17-,19+,21+,22+/m0/s1
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
ALHFWFVPZTXDOE-WKPPJLGDSA-InChI=1/C22H32O4/c1-13-15-7-10-25-18(15)12-17-16(13)11-19(26-14(2)23)22(24)20(3,4)8-6-9-21(17,22)5/h7,10,13,16-17,19,24H,6,8-9,11-12H2,1-5H3/t13-,16-,17-,19+,21+,22+/m0/s1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019266
Npass
NPC50797
Tcmid
2861
Pub Chem
10383930
Tcmbank
TCMBANKIN050024
Etcm Ingredient
Caesaldekarin A
Itcmdb Generated
ITX-INGREDIENT-25551D1157FF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O4/c1-13-15-7-10-25-18(15)12-17-16(13)11-19(26-14(2)23)22(24)20(3,4)8-6-9-21(17,22)5/h7,10,13,16-17,19,24H,6,8-9,11-12H2,1-5H3/t13-,16-,17-,19+,21+,22+/m0/s1
Mol Wt
360.4940000000001
Smiles
CC1C2CC(C3(C(CCCC3(C2CC4=C1C=CO4)C)(C)C)O)OC(=O)C
Mol Log P
4.454500000000005
In Ch Ikey
ALHFWFVPZTXDOE-WKPPJLGDSA-N
Mol2 Path
/TCM_database/2007_3d_all/02861.mol2
Reference
4394
Num Hdonors
1
Drug Likeness
0.752
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1[C@@H]2C[C@H]([C@@]3([C@@]([C@H]2CC4=C1C=CO4)(CCCC3(C)C)C)O)OC(=O)C
Canonical Smiles
CC1C2CC(C3(C(CCCC3(C2CC4=C1C=CO4)C)(C)C)O)OC(=O)C
Herb Alias Names
ALHFWFVPZTXDOE-WKPPJLGDSA-InChI=1/C22H32O4/c1-13-15-7-10-25-18(15)12-17-16(13)11-19(26-14(2)23)22(24)20(3,4)8-6-9-21(17,22)5/h7,10,13,16-17,19,24H,6,8-9,11-12H2,1-5H3/t13-,16-,17-,19+,21+,22+/m0/s1
Molecular Weight
360.230
Molecular Weight
360.5 g/mol
Molecular Formula
C22H32O4
Molecular Formula
C22H32O4
Molecular Formula
C22H32O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.188
Quantitative Estimate Of Drug Likeness（Qed）
0.752