Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10853
- Core Entity Id
- 15226
- Source Entity Count
- 1
- Preferred Name
- Anhydrocinnzeylanol
- Name En
- Pubchem Id
- 73099741
- Smiles Canonical
- CC1CCC2(C3(CC(=O)OC2(C1O)C4(C3(CC(=C4C)C(C)C)O)O)C)O
- Molecular Formula
- C20H30O6
- Molecular Weight
- 366.4540
- Inchikey
- JFDHTDLZWVKRQT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H30O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,15,22-25H,6-9H2,1-5H3
- Isomeric Smiles
- CC1CCC2(C3(CC(=O)OC2(C1O)C4(C3(CC(=C4C)C(C)C)O)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0523
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anhydrocinnzeylanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Anhydrocinnzeylanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anhydrocinnzeylanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Anhydrocinnzeylanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anhydrocinnzeylanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
anhydrocinnzeylanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
65230-04-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
65230-04-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175709
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175709
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one65230-04-8CHEBI:175709
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016157
Tcmid
1264
Sym Map
SMIT14313
Tcm Id
6765
Pub Chem
73099741
Tcmbank
TCMBANKIN040883
Etcm Ingredient
Anhydrocinnzeylanol
Itcmdb Generated
ITX-INGREDIENT-EE39A2598443
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H30O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,15,22-25H,6-9H2,1-5H3
Mol Wt
366.4540000000001
Smiles
CC1CCC2(C3(CC(=O)OC2(C1O)C4(C3(CC(=C4C)C(C)C)O)O)C)O
Mol Log P
1.0523
Version
v1,v2
In Ch Ikey
JFDHTDLZWVKRQT-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/01264.mol2
Reference
660, 5128
Num Hdonors
4
Drug Likeness
0.408
Num Hacceptors
6
Isomeric Smiles
CC1CCC2(C3(CC(=O)OC2(C1O)C4(C3(CC(=C4C)C(C)C)O)O)C)O
Canonical Smiles
CC1CCC2(C3(CC(=O)OC2(C1O)C4(C3(CC(=C4C)C(C)C)O)O)C)O
Herb Alias Names
CHEBI:17570965230-04-82,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one
Molecular Weight
366.200
Molecular Weight
366.4 g/mol
Molecule Formula
C21H32O6
Molecular Formula
C20H30O6
Molecular Formula
C20H30O6
Molecular Formula
C20H30O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.634
Quantitative Estimate Of Drug Likeness（Qed）
0.408