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
- 14555
- Core Entity Id
- 19343
- Source Entity Count
- 1
- Preferred Name
- Cinnzeylanine
- Name En
- Pubchem Id
- 85379763
- Smiles Canonical
- CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1OC(=O)C)O4)O)O)(C(C)C)O)C)O)C)O
- Molecular Formula
- C22H34O8
- Molecular Weight
- 426.5060
- Inchikey
- DFYFOAFKHRTQLA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H34O8/c1-11(2)17(24)10-19(26)15(5)9-20(27)16(17,6)22(19,28)21(30-20)14(29-13(4)23)12(3)7-8-18(15,21)25/h11-12,14,24-28H,7-10H2,1-6H3
- Isomeric Smiles
- CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1OC(=O)C)O4)O)O)(C(C)C)O)C)O)C)O
- Cas Id
- 62203-47-8
- Ob Score
- Mol Logp
- 0.2196
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinnzeylanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cinnzeylanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cinnzeylanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cinnzeylanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172669
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172669
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl) acetateCHEBI:172669
Cross References
Trusted external identifiers retained for this final record.
Cas
62203-47-8
Herb
HBIN020695
Tcmid
23723
Tcm Id
5644
Pub Chem
85379763
Tcmbank
TCMBANKIN033433
Etcm Ingredient
cinnzeylanine
Itcmdb Generated
ITX-INGREDIENT-1AF04F4680B4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H34O8/c1-11(2)17(24)10-19(26)15(5)9-20(27)16(17,6)22(19,28)21(30-20)14(29-13(4)23)12(3)7-8-18(15,21)25/h11-12,14,24-28H,7-10H2,1-6H3
Mol Wt
426.5060000000001
Cas Id
62203-47-8
Smiles
CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1OC(=O)C)O4)O)O)(C(C)C)O)C)O)C)O
Mol Log P
0.2195999999999999
In Ch Ikey
DFYFOAFKHRTQLA-UHFFFAOYSA-N
Num Hdonors
5
Drug Likeness
0.396
Num Hacceptors
8
Isomeric Smiles
CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1OC(=O)C)O4)O)O)(C(C)C)O)C)O)C)O
Canonical Smiles
CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1OC(=O)C)O4)O)O)(C(C)C)O)C)O)C)O
Herb Alias Names
CHEBI:172669(6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl) acetate
Molecular Weight
426.230
Molecular Weight
426.5
Molecular Formula
C22H34O8
Molecular Formula
C22H34O8
Molecular Formula
C22H34O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.551
Quantitative Estimate Of Drug Likeness（Qed）
0.396