Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9434
- Core Entity Id
- 13655
- Source Entity Count
- 1
- Preferred Name
- Acetoxy valerenic acid
- Name En
- Pubchem Id
- 6537490
- Smiles Canonical
- CC1CCC(C2=C(CC(C12)OC(=O)C)C)C=C(C)C(=O)O
- Molecular Formula
- C17H24O4
- Molecular Weight
- 292.3750
- Inchikey
- VBBXZFLAYWAXSK-HYJCDKNOSA-N
- Inchi
- InChI=1S/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+/t9-,13+,14-,16+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)OC(=O)C)C)/C=C(\C)/C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3315
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetoxy valerenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetoxy valerenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
acetoxy valerenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid,3-[(1R,4S,7R,7aR)-1-(acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid,3-[(1R,4S,7R,7aR)-1-(acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
81397-67-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
81397-67-3
Role
alias
Source
HERB_v2
Preferred
No
Name
84638-55-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
84638-55-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetoxyvalerenic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetoxyvalerenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylvalerenolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylvalerenolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1401208
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1401208
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID3033145
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID3033145
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001456
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001456
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1R-[1alpha,4alpha(E),7beta,7aalpha]]-3-[1-(Acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-2-propenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
[1R-[1alpha,4alpha(E),7beta,7aalpha]]-3-[1-(Acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-2-propenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid2-Propenoic acid,3-[(1R,4S,7R,7aR)-1-(acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-81397-67-384638-55-1Acetoxyvalerenic AcidAcetylvalerenolic acidCHEMBL1401208DTXSID3033145MEGxp0_001456[1R-[1alpha,4alpha(E),7beta,7aalpha]]-3-[1-(Acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-2-propenoic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014437
Npass
NPC311935
Tcmid
33730
Pub Chem
653749091864465
Tcmbank
TCMBANKIN024363
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+/t9-,13+,14-,16+/m1/s1
Mol Wt
292.375
Smiles
CC1CCC(C2=C(CC(C12)OC(=O)C)C)C=C(C)C(=O)O
Mol Log P
3.331500000000002
In Ch Ikey
VBBXZFLAYWAXSK-HYJCDKNOSA-N
Num Hdonors
1
Drug Likeness
0.492
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)OC(=O)C)C)/C=C(\C)/C(=O)O
Canonical Smiles
CC1CCC(C2=C(CC(C12)OC(=O)C)C)C=C(C)C(=O)O
Herb Alias Names
Acetoxyvalerenic Acid84638-55-1(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid2-Propenoic acid,3-[(1R,4S,7R,7aR)-1-(acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-81397-67-3DTXSID3033145[1R-[1alpha,4alpha(E),7beta,7aalpha]]-3-[1-(Acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-2-propenoic acidAcetylvalerenolic acidAcetoxyvalerenic acidMEGxp0_001456CHEMBL1401208
Molecular Weight
292.4 g/mol
Molecular Formula
C17H24O4
Molecular Formula
C17H24O4
Num Rotatable Bonds
3