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
- 34911
- Core Entity Id
- 41991
- Source Entity Count
- 1
- Preferred Name
- Terresterone b
- Name En
- Pubchem Id
- 11256874
- Smiles Canonical
- CC(=O)C1=CCC2C1(C(=O)CC3C2=CCC4=CC(C(C(C34C)O)O)O)C
- Molecular Formula
- C21H26O5
- Molecular Weight
- 358.4340
- Inchikey
- DLJITFFQRIHLKS-CZFMHFDVSA-N
- Inchi
- InChI=1S/C21H26O5/c1-10(22)13-6-7-14-12-5-4-11-8-16(23)18(25)19(26)20(11,2)15(12)9-17(24)21(13,14)3/h5-6,8,14-16,18-19,23,25-26H,4,7,9H2,1-3H3/t14-,15-,16-,18+,19-,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@@H]([C@]34C)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.4761
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Terresterone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Terresterone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
terresterone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,3S,9S,10R,13S,14S)-17-acetyl-1,2,3-trihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta(a)phenanthren-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,3S,9S,10R,13S,14S)-17-acetyl-1,2,3-trihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta[a]phenanthren-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1alpha,2beta,3alpha-trihydroxypregna-4,7,16-trien-12,20-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1alpha,2beta,3alpha-trihydroxypregna-4,7,16-trien-12,20-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
855775-77-8
Role
alias
Source
HERB_v2
Preferred
No
Name
855775-77-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:211610
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:211610
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,3S,9S,10R,13S,14S)-17-acetyl-1,2,3-trihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta(a)phenanthren-12-one(1R,2R,3S,9S,10R,13S,14S)-17-acetyl-1,2,3-trihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta[a]phenanthren-12-one1alpha,2beta,3alpha-trihydroxypregna-4,7,16-trien-12,20-dione855775-77-8CHEBI:211610
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045986
Npass
NPC18129
Tcmid
20987
Pub Chem
11256874
Tcmbank
TCMBANKIN048603
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26O5/c1-10(22)13-6-7-14-12-5-4-11-8-16(23)18(25)19(26)20(11,2)15(12)9-17(24)21(13,14)3/h5-6,8,14-16,18-19,23,25-26H,4,7,9H2,1-3H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1
Mol Wt
358.434
Smiles
CC(=O)C1=CCC2C1(C(=O)CC3C2=CCC4=CC(C(C(C34C)O)O)O)C
Mol Log P
1.4761
In Ch Ikey
DLJITFFQRIHLKS-CZFMHFDVSA-N
Mol2 Path
/TCM_database/2007_3d_all/21003.mol2
Reference
4446
Num Hdonors
3
Drug Likeness
0.617
Num Hacceptors
5
Isomeric Smiles
CC(=O)C1=CC[C@@H]2[C@@]1(C(=O)C[C@H]3C2=CCC4=C[C@@H]([C@H]([C@@H]([C@]34C)O)O)O)C
Canonical Smiles
CC(=O)C1=CCC2C1(C(=O)CC3C2=CCC4=CC(C(C(C34C)O)O)O)C
Herb Alias Names
(1R,2R,3S,9S,10R,13S,14S)-17-acetyl-1,2,3-trihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta[a]phenanthren-12-one(1R,2R,3S,9S,10R,13S,14S)-17-acetyl-1,2,3-trihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta(a)phenanthren-12-oneCHEBI:2116101alpha,2beta,3alpha-trihydroxypregna-4,7,16-trien-12,20-dione855775-77-8
Molecular Weight
358.4 g/mol
Molecular Formula
C21H26O5
Molecular Formula
C21H26O5
Num Rotatable Bonds
1