Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32631
- Core Entity Id
- 39460
- Source Entity Count
- 1
- Preferred Name
- Sarmentogenin
- Name En
- Pubchem Id
- 6437
- Smiles Canonical
- CC12CCC(CC1CCC3C2C(CC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O
- Molecular Formula
- C23H34O5
- Molecular Weight
- 390.5200
- Inchikey
- FLMSQRUGSHIKCT-DDZQJACLSA-N
- Inchi
- InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5751
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sarmentogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sarmentogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sarmentogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sarmentogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
76-28-8
Role
alias
Source
HERB_v2
Preferred
No
Name
76-28-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:37665
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:37665
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1075814
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1075814
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80878643
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80878643
Role
alias
Source
HERB_v2
Preferred
No
Name
EX5655UIRZ
Role
alias
Source
HERB_v2
Preferred
No
Name
EX5655UIRZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
SARMENTOGENIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
SARMENTOGENIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1230965
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1230965
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-EX5655UIRZ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-EX5655UIRZ
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one76-28-8CHEBI:37665CHEMBL1075814DTXSID80878643EX5655UIRZSARMENTOGENIN [MI]SCHEMBL1230965UNII-EX5655UIRZ
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043168
Npass
NPC160583
Tcmid
19357
Pub Chem
6437
Tcmbank
TCMBANKIN043887
Etcm Ingredient
Sarmentogenin
Itcmdb Generated
ITX-INGREDIENT-10F12718643B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1
Mol Wt
390.5200000000001
Smiles
CC12CCC(CC1CCC3C2C(CC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O
Mol Log P
2.575100000000002
In Ch Ikey
FLMSQRUGSHIKCT-DDZQJACLSA-N
Mol2 Path
/TCM_database/2007_3d_all/19372.mol2
Reference
660
Num Hdonors
3
Drug Likeness
0.599
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
Canonical Smiles
CC12CCC(CC1CCC3C2C(CC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O
Herb Alias Names
76-28-8EX5655UIRZCHEBI:376653-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneSARMENTOGENIN [MI]UNII-EX5655UIRZSCHEMBL1230965CHEMBL1075814DTXSID80878643
Molecular Weight
390.240
Molecular Weight
390.5 g/mol
Molecular Formula
C23H34O5
Molecular Formula
C23H34O5
Molecular Formula
C23H34O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.905
Quantitative Estimate Of Drug Likeness（Qed）
0.588