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
- 15392
- Core Entity Id
- 20275
- Source Entity Count
- 1
- Preferred Name
- Croalbidine
- Name En
- Pubchem Id
- 101297661
- Smiles Canonical
- CC(C)C1C(=O)OC2CCN3C2C(COC(=O)C(C1(C)O)(C)O)C(C3)O
- Molecular Formula
- C18H29NO7
- Molecular Weight
- 371.4300
- Inchikey
- CYVCLVKKOTUWRC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H29NO7/c1-9(2)13-15(21)26-12-5-6-19-7-11(20)10(14(12)19)8-25-16(22)18(4,24)17(13,3)23/h9-14,20,23-24H,5-8H2,1-4H3
- Isomeric Smiles
- CC(C)C1C(=O)OC2CCN3C2C(COC(=O)C(C1(C)O)(C)O)C(C3)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7058
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Croalbidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Croalbidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Croalbidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
croalbidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,5,9-Trihydroxy-4,5-dimethyl-3-(propan-2-yl)decahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,9-Trihydroxy-4,5-dimethyl-3-(propan-2-yl)decahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
41714-30-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
41714-30-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,11-Trihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,11-Trihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734924
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734924
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00311926
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00311926
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-247528
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC211514
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC211514
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC247528
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,5,9-Trihydroxy-4,5-dimethyl-3-(propan-2-yl)decahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione41714-30-15,6,11-Trihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dioneAKOS040734924DTXSID00311926NSC-247528NSC211514NSC247528
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021702
Npass
NPC98952
Tcmid
4243
Pub Chem
101297661317194
Tcmbank
TCMBANKIN035942
Etcm Ingredient
Croalbidine
Itcmdb Generated
ITX-INGREDIENT-66E908D6BC14
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H29NO7/c1-9(2)13-15(21)26-12-5-6-19-7-11(20)10(14(12)19)8-25-16(22)18(4,24)17(13,3)23/h9-14,20,23-24H,5-8H2,1-4H3
Mol Wt
371.4300000000001
Smiles
CC(C)C1C(=O)OC2CCN3C2C(COC(=O)C(C1(C)O)(C)O)C(C3)O
Mol Log P
-0.7057999999999982
In Ch Ikey
CYVCLVKKOTUWRC-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.518
Num Hacceptors
8
Isomeric Smiles
CC(C)C1C(=O)OC2CCN3C2C(COC(=O)C(C1(C)O)(C)O)C(C3)O
Canonical Smiles
CC(C)C1C(=O)OC2CCN3C2C(COC(=O)C(C1(C)O)(C)O)C(C3)O
Herb Alias Names
41714-30-15,6,11-Trihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dioneNSC247528DTXSID00311926NSC211514AKOS040734924NSC-211514NSC-2475284,5,9-Trihydroxy-4,5-dimethyl-3-(propan-2-yl)decahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione
Molecular Weight
371.190
Molecular Weight
371.4 g/mol
Molecular Formula
C18H29NO7
Molecular Formula
C18H29NO7
Molecular Formula
C18H29NO7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.099
Quantitative Estimate Of Drug Likeness（Qed）
0.518