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
- 14556
- Core Entity Id
- 19344
- Source Entity Count
- 1
- Preferred Name
- Cinnzeylanol
- Name En
- Pubchem Id
- 137706047
- Smiles Canonical
- CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1O)O4)O)O)(C(C)C)O)C)O)C)O
- Molecular Formula
- C20H32O7
- Molecular Weight
- 384.4690
- Inchikey
- TVHZPQAYPSOHQT-AEOFTGFYSA-N
- Inchi
- InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3/t11-,12+,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@](C[C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)(C(C)C)O)C)O)C)O
- Cas Id
- 62394-04-1
- Ob Score
- Mol Logp
- -0.3512
- Num H Donors
- 6
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinnzeylanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinnzeylanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cinnzeylanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cinnzeylanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,2R,3S,6S,7R,9S,10S,11S,13R,14R)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,3S,6S,7R,9S,10S,11S,13R,14R)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol
Role
alias
Source
HERB_v2
Preferred
No
Name
62394-04-1
Role
alias
Source
HERB_v2
Preferred
No
Name
62394-04-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761508
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761508
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:169400
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:169400
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463605
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463605
Role
alias
Source
HERB_v2
Preferred
No
Name
Ryanodol, 3-deoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ryanodol, 3-deoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,3S,6S,7R,9S,10S,11S,13R,14R)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol62394-04-1AKOS040761508CHEBI:169400CHEMBL463605Ryanodol, 3-deoxy-
Cross References
Trusted external identifiers retained for this final record.
Cas
62394-04-1
Herb
HBIN020696
Tcmid
23804
Tcm Id
5643
Pub Chem
13770604744559448
Tcmbank
TCMBANKIN016285
Etcm Ingredient
cinnzeylanol
Itcmdb Generated
ITX-INGREDIENT-6D832302BA78
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3/t11-,12+,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1
Mol Wt
384.4690000000001
Cas Id
62394-04-1
Smiles
CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1O)O4)O)O)(C(C)C)O)C)O)C)O
Mol Log P
-0.3512000000000003
In Ch Ikey
TVHZPQAYPSOHQT-AEOFTGFYSA-N
Num Hdonors
6
Drug Likeness
0.364
Num Hacceptors
7
Isomeric Smiles
C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@](C[C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)(C(C)C)O)C)O)C)O
Canonical Smiles
CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1O)O4)O)O)(C(C)C)O)C)O)C)O
Herb Alias Names
62394-04-1Ryanodol, 3-deoxy-(1R,2R,3S,6S,7R,9S,10S,11S,13R,14R)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexolCHEMBL463605CHEBI:169400AKOS040761508
Molecular Weight
384.210
Molecular Weight
384.46
Molecular Formula
C20H32O7
Molecular Formula
C20H32O7
Molecular Formula
C20H32O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.636
Quantitative Estimate Of Drug Likeness（Qed）
0.364