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
- 10103
- Core Entity Id
- 14395
- Source Entity Count
- 1
- Preferred Name
- Allamandin
- Name En
- Pubchem Id
- 5281540
- Smiles Canonical
- CC=C1C2C3(C=CC4C3C(O2)OC(C4C(=O)OC)O)OC1=O
- Molecular Formula
- C15H16O7
- Molecular Weight
- 308.2860
- Inchikey
- UEOKCUGZTJHPBW-AAKUPCIZSA-N
- Inchi
- InChI=1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m1/s1
- Isomeric Smiles
- C/C=C/1\[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)O[C@@H]([C@H]4C(=O)OC)O)OC1=O
- Cas Id
- Ob Score
- Mol Logp
- -0.1068
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Allamandin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Allamandin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
allamandin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Z)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methyl-prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methyl-prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
C09766
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09766
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2592
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2592
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105726
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105726
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methyl-prop-2-enoic acidC09766CHEBI:2592Methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylateQ27105726
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015189
Npass
NPC475960
Tcmid
913
Pub Chem
52815406436806
Tcmbank
TCMBANKIN005951
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m1/s1
Mol Wt
308.286
Smiles
CC=C1C2C3(C=CC4C3C(O2)OC(C4C(=O)OC)O)OC1=O
Mol Log P
-0.1068000000000002
In Ch Ikey
UEOKCUGZTJHPBW-AAKUPCIZSA-N
Num Hdonors
1
Drug Likeness
0.41
Num Hacceptors
7
Isomeric Smiles
C/C=C/1\[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)O[C@@H]([C@H]4C(=O)OC)O)OC1=O
Canonical Smiles
CC=C1C2C3(C=CC4C3C(O2)OC(C4C(=O)OC)O)OC1=O
Herb Alias Names
C09766Methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylateCHEBI:2592Q27105726(Z)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methyl-prop-2-enoic acid
Molecular Weight
308.28 g/mol
Molecular Formula
C15H16O7
Molecular Formula
C15H16O7
Num Rotatable Bonds
1