Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30339
- Core Entity Id
- 36907
- Source Entity Count
- 1
- Preferred Name
- Polyalthialdoicacid
- Name En
- Pubchem Id
- 6438696
- Smiles Canonical
- CC1CCC2(C(C1(C)CCC(=CC(=O)O)C=O)CCC=C2C)C
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4570
- Inchikey
- LUZARHTWSOXFLP-DQLOYZPXSA-N
- Inchi
- InChI=1S/C20H30O3/c1-14-6-5-7-17-19(14,3)10-8-15(2)20(17,4)11-9-16(13-21)12-18(22)23/h6,12-13,15,17H,5,7-11H2,1-4H3,(H,22,23)/b16-12-/t15-,17+,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C=O)CCC=C2C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.7753
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polyalthialdoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Polyalthialdoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Polyalthialdoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
长叶暗罗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG YE AN LUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(1S-(1alpha(Z),2beta,4abeta,8aalpha))-3-Formyl-5-(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)-2-pentenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S-(1alpha(Z),2beta,4abeta,8aalpha))-3-Formyl-5-(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)-2-pentenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-formylpent-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-formylpent-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
137109-33-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
137109-33-2
Role
alias
Source
HERB_v2
Preferred
No
Name
16-Oxocleroda-3,13(14)-dien-15-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
16-Oxocleroda-3,13(14)-dien-15-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pentenoic acid, 3-formyl-5-(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)-, (1S-(1alpha(Z),2beta,4abeta,8aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pentenoic acid, 3-formyl-5-(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)-, (1S-(1alpha(Z),2beta,4abeta,8aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Polyalthialdoic acid长叶暗罗CHANG YE AN LUO(1S-(1alpha(Z),2beta,4abeta,8aalpha))-3-Formyl-5-(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)-2-pentenoic acid(Z)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-formylpent-2-enoic acid137109-33-216-Oxocleroda-3,13(14)-dien-15-oic acid2-Pentenoic acid, 3-formyl-5-(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)-, (1S-(1alpha(Z),2beta,4abeta,8aalpha))-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040398
Tcmid
17605
Pub Chem
6438696
Tcmbank
TCMBANKIN007256TCMBANKIN013428
Itcmdb Generated
ITX-INGREDIENT-BA80649E3660
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O3/c1-14-6-5-7-17-19(14,3)10-8-15(2)20(17,4)11-9-16(13-21)12-18(22)23/h6,12-13,15,17H,5,7-11H2,1-4H3,(H,22,23)/b16-12-/t15-,17+,19+,20+/m1/s1
Mol Wt
318.4570000000001
Smiles
CC1CCC2(C(C1(C)CCC(=CC(=O)O)C=O)CCC=C2C)C
Mol Log P
4.775300000000004
In Ch Ikey
LUZARHTWSOXFLP-DQLOYZPXSA-N
Tcm Name
长叶暗罗
Tcm Name2
CHANG YE AN LUO
Mol2 Path
/TCM_database/2007_3d_all/17619.mol2
Reference
3634
Num Hdonors
1
Drug Likeness
0.451
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C=O)CCC=C2C)C
Canonical Smiles
CC1CCC2(C(C1(C)CCC(=CC(=O)O)C=O)CCC=C2C)C
Herb Alias Names
137109-33-216-Oxocleroda-3,13(14)-dien-15-oic acid(1S-(1alpha(Z),2beta,4abeta,8aalpha))-3-Formyl-5-(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)-2-pentenoic acid(Z)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-formylpent-2-enoic acid2-Pentenoic acid, 3-formyl-5-(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)-, (1S-(1alpha(Z),2beta,4abeta,8aalpha))-(Z)-5-((1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-formylpent-2-enoic acid
Molecular Weight
318.4 g/mol
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Num Rotatable Bonds
5