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
- 34910
- Core Entity Id
- 41990
- Source Entity Count
- 1
- Preferred Name
- Terresterone a
- Name En
- Pubchem Id
- 11325336
- Smiles Canonical
- CC(=O)C1=CCC2C1(C(=O)CC3C2=CCC4=CC(C(CC34C)O)O)C
- Molecular Formula
- C21H26O4
- Molecular Weight
- 342.4350
- Inchikey
- BYQIJKZHMIZGDV-JPRZGNOKSA-N
- Inchi
- InChI=1S/C21H26O4/c1-11(22)14-6-7-15-13-5-4-12-8-17(23)18(24)10-20(12,2)16(13)9-19(25)21(14,15)3/h5-6,8,15-18,23-24H,4,7,9-10H2,1-3H3/t15-,16-,17-,18-,20-,21+/m0/s1
- Isomeric Smiles
- CC(=O)C1=CC[C@@H]2[C@@]1(C(=O)C[C@H]3C2=CCC4=C[C@@H]([C@H](C[C@]34C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.5053
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Terresterone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Terresterone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
terresterone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S,9S,10R,13S,14S)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta(a)phenanthren-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,9S,10R,13S,14S)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta[a]phenanthren-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2beta,3alpha-dihydroxypregna-4,7,16-trien-12,20-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2beta,3alpha-dihydroxypregna-4,7,16-trien-12,20-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
855775-76-7
Role
alias
Source
HERB_v2
Preferred
No
Name
855775-76-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:204433
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:204433
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S,9S,10R,13S,14S)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta(a)phenanthren-12-one(2S,3S,9S,10R,13S,14S)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta[a]phenanthren-12-one2beta,3alpha-dihydroxypregna-4,7,16-trien-12,20-dione855775-76-7CHEBI:204433
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045985
Npass
NPC262330
Tcmid
20986
Pub Chem
11325336
Tcmbank
TCMBANKIN043348
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26O4/c1-11(22)14-6-7-15-13-5-4-12-8-17(23)18(24)10-20(12,2)16(13)9-19(25)21(14,15)3/h5-6,8,15-18,23-24H,4,7,9-10H2,1-3H3/t15-,16-,17-,18-,20-,21+/m0/s1
Mol Wt
342.4350000000001
Smiles
CC(=O)C1=CCC2C1(C(=O)CC3C2=CCC4=CC(C(CC34C)O)O)C
Mol Log P
2.505300000000002
In Ch Ikey
BYQIJKZHMIZGDV-JPRZGNOKSA-N
Mol2 Path
/TCM_database/2007_3d_all/21002.mol2
Reference
4446
Num Hdonors
2
Drug Likeness
0.718
Num Hacceptors
4
Isomeric Smiles
CC(=O)C1=CC[C@@H]2[C@@]1(C(=O)C[C@H]3C2=CCC4=C[C@@H]([C@H](C[C@]34C)O)O)C
Canonical Smiles
CC(=O)C1=CCC2C1(C(=O)CC3C2=CCC4=CC(C(CC34C)O)O)C
Herb Alias Names
(2S,3S,9S,10R,13S,14S)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta[a]phenanthren-12-one(2S,3S,9S,10R,13S,14S)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta(a)phenanthren-12-oneCHEBI:2044332beta,3alpha-dihydroxypregna-4,7,16-trien-12,20-dione855775-76-7
Molecular Weight
342.4 g/mol
Molecular Formula
C21H26O4
Molecular Formula
C21H26O4
Num Rotatable Bonds
1