Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8761
- Core Entity Id
- 12906
- Source Entity Count
- 1
- Preferred Name
- 8alpha-hydroxyfernan-25,7beta-olide
- Name En
- Pubchem Id
- 636899
- Smiles Canonical
- CC(C)C1CCC2C1(CCC3(C2(CCC4C3(C5CC6C4(CCCC6(C)C)C(=O)O5)O)C)C)C
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- AWKQCEWSSUBAJV-YWDAATOXSA-N
- Inchi
- InChI=1S/C30H48O3/c1-18(2)19-9-10-20-26(19,5)15-16-28(7)27(20,6)14-11-21-29-13-8-12-25(3,4)22(29)17-23(30(21,28)32)33-24(29)31/h18-23,32H,8-17H2,1-7H3/t19-,20-,21-,22+,23+,26-,27+,28+,29+,30+/m1/s1
- Isomeric Smiles
- CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@H]4[C@@]3([C@@H]5C[C@@H]6[C@@]4(CCCC6(C)C)C(=O)O5)O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.7642
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-alpha-Hydroxyfernan-25,7-beta-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8alpha-hydroxyfernan-25,7beta-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8alpha-hydroxyfernan-25,7beta-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,2R,5S,6R,9R,10R,13S,14R,15S,17S)-14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo(13.6.2.01,17.02,14.05,13.06,10)tricosan-22-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5S,6R,9R,10R,13S,14R,15S,17S)-14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo(13.6.2.01,17.02,14.05,13.06,10)tricosan-22-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,11a-(epoxymethano)-11aH-cyclopenta[a]chrysen-14-one, eicosahydro-5b-hydroxy-3a,5a,8,8,13a-pentamethyl-3-(1-methylethyl)-, (3R,3aR,5aS,5bR,6S,7aS,11aR,11bR,13aS,13bR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,11a-(epoxymethano)-11aH-cyclopenta[a]chrysen-14-one, eicosahydro-5b-hydroxy-3a,5a,8,8,13a-pentamethyl-3-(1-methylethyl)-, (3R,3aR,5aS,5bR,6S,7aS,11aR,11bR,13aS,13bR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
8a-Hydroxyfernan-25,7b-olide
Role
alias
Source
itcmdb_public
Preferred
No
Name
8a-Hydroxyfernan-25,7b-olide
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-(3R,3aR,5aS,5bR,6S,7aS,11aR,11bR,13aS,13bR)-5b-hydroxy-3-isopropyl-3a,5a,8,8,13a-pentamethylicosahydro-6,11a-(epoxymethano)cyclopenta(a)chrysen-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
rel-(3R,3aR,5aS,5bR,6S,7aS,11aR,11bR,13aS,13bR)-5b-hydroxy-3-isopropyl-3a,5a,8,8,13a-pentamethylicosahydro-6,11a-(epoxymethano)cyclopenta[a]chrysen-14-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
8-alpha-Hydroxyfernan-25,7-beta-olide(1R,2R,5S,6R,9R,10R,13S,14R,15S,17S)-14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo(13.6.2.01,17.02,14.05,13.06,10)tricosan-22-one6,11a-(epoxymethano)-11aH-cyclopenta[a]chrysen-14-one, eicosahydro-5b-hydroxy-3a,5a,8,8,13a-pentamethyl-3-(1-methylethyl)-, (3R,3aR,5aS,5bR,6S,7aS,11aR,11bR,13aS,13bR)-8a-Hydroxyfernan-25,7b-oliderel-(3R,3aR,5aS,5bR,6S,7aS,11aR,11bR,13aS,13bR)-5b-hydroxy-3-isopropyl-3a,5a,8,8,13a-pentamethylicosahydro-6,11a-(epoxymethano)cyclopenta(a)chrysen-14-onerel-(3R,3aR,5aS,5bR,6S,7aS,11aR,11bR,13aS,13bR)-5b-hydroxy-3-isopropyl-3a,5a,8,8,13a-pentamethylicosahydro-6,11a-(epoxymethano)cyclopenta[a]chrysen-14-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013632
Tcmid
10119
Pub Chem
636899
Etcm Ingredient
8-alpha-Hydroxyfernan-25,7-beta-olide
Itcmdb Generated
ITX-INGREDIENT-D65E39F900A3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O3/c1-18(2)19-9-10-20-26(19,5)15-16-28(7)27(20,6)14-11-21-29-13-8-12-25(3,4)22(29)17-23(30(21,28)32)33-24(29)31/h18-23,32H,8-17H2,1-7H3/t19-,20-,21-,22+,23+,26-,27+,28+,29+,30+/m1/s1
Mol Wt
456.7110000000003
Mol Log P
6.764200000000009
In Ch Ikey
AWKQCEWSSUBAJV-YWDAATOXSA-N
Num Hdonors
1
Drug Likeness
0.443
Num Hacceptors
3
Isomeric Smiles
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@H]4[C@@]3([C@@H]5C[C@@H]6[C@@]4(CCCC6(C)C)C(=O)O5)O)C)C)C
Canonical Smiles
CC(C)C1CCC2C1(CCC3(C2(CCC4C3(C5CC6C4(CCCC6(C)C)C(=O)O5)O)C)C)C
Herb Alias Names
6,11a-(epoxymethano)-11aH-cyclopenta[a]chrysen-14-one, eicosahydro-5b-hydroxy-3a,5a,8,8,13a-pentamethyl-3-(1-methylethyl)-, (3R,3aR,5aS,5bR,6S,7aS,11aR,11bR,13aS,13bR)-rel-(3R,3aR,5aS,5bR,6S,7aS,11aR,11bR,13aS,13bR)-5b-hydroxy-3-isopropyl-3a,5a,8,8,13a-pentamethylicosahydro-6,11a-(epoxymethano)cyclopenta[a]chrysen-14-one(1R,2R,5S,6R,9R,10R,13S,14R,15S,17S)-14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo(13.6.2.01,17.02,14.05,13.06,10)tricosan-22-one(1R,2R,5S,6R,9R,10R,13S,14R,15S,17S)-14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one6,11a-(epoxymethano)-11aH-cyclopenta(a)chrysen-14-one, eicosahydro-5b-hydroxy-3a,5a,8,8,13a-pentamethyl-3-(1-methylethyl)-, (3R,3aR,5aS,5bR,6S,7aS,11aR,11bR,13aS,13bR)-rel-(3R,3aR,5aS,5bR,6S,7aS,11aR,11bR,13aS,13bR)-5b-hydroxy-3-isopropyl-3a,5a,8,8,13a-pentamethylicosahydro-6,11a-(epoxymethano)cyclopenta(a)chrysen-14-one8a-Hydroxyfernan-25,7b-olide
Molecular Weight
456.360
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.866
Quantitative Estimate Of Drug Likeness（Qed）
0.443