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
- 10050
- Core Entity Id
- 14337
- Source Entity Count
- 1
- Preferred Name
- Alepterolic acid
- Name En
- Pubchem Id
- 137705415
- Smiles Canonical
- CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCC(C2(C)C)O)C
- Molecular Formula
- C20H32O3
- Molecular Weight
- 320.4730
- Inchikey
- LNWOKEZJIRLIDO-ZJGHDVHGSA-N
- Inchi
- InChI=1S/C20H32O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h12,15-17,21H,2,6-11H2,1,3-5H3,(H,22,23)/b13-12+/t15-,16-,17-,20+/m0/s1
- Isomeric Smiles
- C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5671
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alepterolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alepterolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alepterolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alepterolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-5-((1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pentenoic acid, 5-(decahydro-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)-3-methyl-, [1S-(1,4a,6,8a)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pentenoic acid, 5-(decahydro-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)-3-methyl-, [1S-(1,4a,6,8a)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
63399-38-2
Role
alias
Source
HERB_v2
Preferred
No
Name
63399-38-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alepterolate
Role
alias
Source
HERB_v2
Preferred
No
Name
Alepterolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID501477813
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID501477813
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601019953
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601019953
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8905
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8905
Role
alias
Source
itcmdb_public
Preferred
No
Name
alepterolicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-5-((1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoic acid(E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid2-Pentenoic acid, 5-(decahydro-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)-3-methyl-, [1S-(1,4a,6,8a)]-63399-38-2AlepterolateDTXCID501477813DTXSID601019953FS-8905alepterolicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015115
Tcmid
25785886
Pub Chem
13770541513858188
Tcmbank
TCMBANKIN033743
Etcm Ingredient
Alepterolic acid
Itcmdb Generated
ITX-INGREDIENT-9C26C3DDA4EE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h12,15-17,21H,2,6-11H2,1,3-5H3,(H,22,23)/b13-12+/t15-,16-,17-,20+/m0/s1
Mol Wt
320.473
Smiles
CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCC(C2(C)C)O)C
Mol Log P
4.567100000000005
In Ch Ikey
LNWOKEZJIRLIDO-ZJGHDVHGSA-N
Num Hdonors
2
Drug Likeness
0.589
Num Hacceptors
2
Isomeric Smiles
C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C
Canonical Smiles
CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCC(C2(C)C)O)C
Herb Alias Names
63399-38-2DTXSID601019953(E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acidAlepterolate(E)-5-((1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoic acidDTXCID501477813FS-89052-Pentenoic acid, 5-(decahydro-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)-3-methyl-, [1S-(1,4a,6,8a)]-
Molecular Weight
320.240
Molecular Weight
320.5 g/mol
Molecular Formula
C20H32O3
Molecular Formula
C20H32O3
Molecular Formula
C20H32O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.784
Quantitative Estimate Of Drug Likeness（Qed）
0.746