Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16514
- Core Entity Id
- 21525
- Source Entity Count
- 1
- Preferred Name
- Dehydrotramet-enonic acid
- Name En
- Pubchem Id
- 44424826
- Smiles Canonical
- CC(=CCCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
- Molecular Formula
- C30H44O3
- Molecular Weight
- 452.6790
- Inchikey
- PLNOCPRTFZIBRT-DBAPKEHCSA-N
- Inchi
- InChI=1S/C30H44O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,14,20-21,24H,8,10,12-13,15-18H2,1-7H3,(H,32,33)/t20?,21-,24+,28-,29-,30+/m1/s1
- Isomeric Smiles
- CC(=CCCC([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 7.5280
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydrotramet-Enonic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dehydrotramet-Enonic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydrotramet-enonic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydrotramet-enonic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dehydrotramet-enonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dehydrotrametenonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Methyl-2-((2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadeca-1(17),9-dien-14-yl)hept-5-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methyl-2-((2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadeca-1(17),9-dien-14-yl)hept-5-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:205360
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:205360
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL226528
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL226528
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydrotrametenonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydrotrametenonate
Role
alias
Source
HERB_v2
Preferred
No
Name
dehydrotrametenonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
dehydrotrametenonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
dehydrotrametenonic acid6-Methyl-2-((2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadeca-1(17),9-dien-14-yl)hept-5-enoate6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acidCHEBI:205360CHEMBL226528Dehydrotrametenonate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023087
Npass
NPC83569
Tcmid
35875
Sym Map
SMIT23425
Pub Chem
44424826
Tcmbank
TCMBANKIN024406
Etcm Ingredient
dehydrotrametenonic acid
Itcmdb Generated
ITX-INGREDIENT-0D1053AB6CABITX-INGREDIENT-810FAECF465D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H44O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,14,20-21,24H,8,10,12-13,15-18H2,1-7H3,(H,32,33)/t20?,21-,24+,28-,29-,30+/m1/s1
Mol Wt
452.6790000000003
Smiles
CC(=CCCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
Mol Log P
7.528000000000008
Version
v2
In Ch Ikey
PLNOCPRTFZIBRT-DBAPKEHCSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.439
Num Hacceptors
2
Isomeric Smiles
CC(=CCCC([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
Canonical Smiles
CC(=CCCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
Herb Alias Names
dehydrotrametenonic acidDehydrotrametenonicacid6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acidDehydrotrametenonate6-Methyl-2-((2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadeca-1(17),9-dien-14-yl)hept-5-enoate6-methyl-2-((5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta(a)phenanthren-17-yl)hept-5-enoic acid6-Methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]hept-5-enoateCHEMBL226528CHEBI:205360
Molecular Weight
452.330
Molecular Weight
452.7 g/mol
Molecular Formula
C30H44O3
Molecular Formula
C30H44O3
Molecular Formula
C30H44O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.865
Quantitative Estimate Of Drug Likeness（Qed）
0.439