IngredientID 7531
(-)-6β-Hydroxy-5β,8β,9β,10α-cleroda-3,13-dien-16,15-olid-18-oic acid
C20H28O5
Relationship Network
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Herb: 2Ingredient: 1Target: 8Links: 18
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7531
- Core Entity Id
- 11552
- Source Entity Count
- 1
- Preferred Name
- (?)-6beta-hydroxy-5beta,8beta,9beta,10alpha-cleroda-3,13-dien-16,15-olid-18-oicacid
- Name En
- (-)-6β-Hydroxy-5β,8β,9β,10α-cleroda-3,13-dien-16,15-olid-18-oic acid
- Pubchem Id
- 102004647
- Smiles Canonical
- CC1CC(C2(C(C1(C)CCC3=CCOC3=O)CCC=C2C(=O)O)C)O
- Molecular Formula
- C20H28O5
- Molecular Weight
- 348.4390
- Inchikey
- VIZZFMPBFLWOFS-JJOBAADDSA-N
- Inchi
- InChI=1S/C20H28O5/c1-12-11-16(21)20(3)14(17(22)23)5-4-6-15(20)19(12,2)9-7-13-8-10-25-18(13)24/h5,8,12,15-16,21H,4,6-7,9-11H2,1-3H3,(H,22,23)/t12-,15-,16+,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CCOC3=O)CCC=C2C(=O)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0841
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-6-beta-Hydroxy-5-beta,8-beta,9-beta,10-alpha-cleroda-3,13-dien-16,15-olid-18-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-6beta-hydroxy-5beta,8beta,9beta,10alpha-cleroda-3,13-dien-16,15-olid-18-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-6beta-hydroxy-5beta,8beta,9beta,10alpha-cleroda-3,13-dien-16,15-olid-18-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6alpha-Hydroxycleroda-3,13-dien-16,15-olid-18-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6alpha-Hydroxycleroda-3,13-dien-16,15-olid-18-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
771493-42-6
Role
alias
Source
HERB_v2
Preferred
No
Name
771493-42-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962551
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962551
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8619
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8619
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-6-beta-Hydroxy-5-beta,8-beta,9-beta,10-alpha-cleroda-3,13-dien-16,15-olid-18-oic acid(4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid(4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid6alpha-Hydroxycleroda-3,13-dien-16,15-olid-18-oic acid771493-42-6AKOS032962551FS-8619
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012271
Tcmid
9921
Pub Chem
102004647
Etcm Ingredient
(-)-6-beta-Hydroxy-5-beta,8-beta,9-beta,10-alpha-cleroda-3,13-dien-16,15-olid-18-oic acid
Itcmdb Generated
ITX-INGREDIENT-E3F2F419F79E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O5/c1-12-11-16(21)20(3)14(17(22)23)5-4-6-15(20)19(12,2)9-7-13-8-10-25-18(13)24/h5,8,12,15-16,21H,4,6-7,9-11H2,1-3H3,(H,22,23)/t12-,15-,16+,19+,20+/m1/s1
Mol Wt
348.439
Mol Log P
3.084100000000002
In Ch Ikey
VIZZFMPBFLWOFS-JJOBAADDSA-N
Num Hdonors
2
Drug Likeness
0.763
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CCOC3=O)CCC=C2C(=O)O)C)O
Canonical Smiles
CC1CC(C2(C(C1(C)CCC3=CCOC3=O)CCC=C2C(=O)O)C)O
Herb Alias Names
771493-42-66alpha-Hydroxycleroda-3,13-dien-16,15-olid-18-oic acidAKOS032962551FS-8619(4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid(4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Molecular Weight
348.190
Molecular Formula
C20H28O5
Molecular Formula
C20H28O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.846
Quantitative Estimate Of Drug Likeness（Qed）
0.771