Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21046
- Core Entity Id
- 26578
- Source Entity Count
- 1
- Preferred Name
- Hautriwaic acid
- Name En
- Pubchem Id
- 12310372
- Smiles Canonical
- CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO
- Molecular Formula
- C20H28O4
- Molecular Weight
- 332.4400
- Inchikey
- PHKSUFCCGLWIMC-SIKIZQCASA-N
- Inchi
- InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 4.0481
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hautriwaic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hautriwaic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hautriwaic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hautriwaic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
18411-75-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
18411-75-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761817
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761817
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20904213
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20904213
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9347
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9347
Role
alias
Source
HERB_v2
Preferred
No
Name
hautriwaicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid18411-75-1AKOS040761817DTXSID20904213FS-9347hautriwaicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028824
Npass
NPC134451
Tcmid
310649248
Pub Chem
12310372
Tcmbank
TCMBANKIN017079
Etcm Ingredient
Hautriwaic acid
Itcmdb Generated
ITX-INGREDIENT-B2FBAAFCB136
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1
Mol Wt
332.4400000000001
Smiles
CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO
Mol Log P
4.048100000000003
In Ch Ikey
PHKSUFCCGLWIMC-SIKIZQCASA-N
Num Hdonors
2
Drug Likeness
0.853
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO
Canonical Smiles
CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO
Herb Alias Names
18411-75-1(4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acidDTXSID20904213AKOS040761817FS-9347
Molecular Weight
332.200
Molecular Weight
332.4 g/mol
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.628
Quantitative Estimate Of Drug Likeness（Qed）
0.853