Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6450
- Core Entity Id
- 10348
- Source Entity Count
- 1
- Preferred Name
- 5,25-sitost-dienol
- Name En
- Pubchem Id
- 13833123
- Smiles Canonical
- CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C
- Molecular Formula
- C29H48O
- Molecular Weight
- 412.7020
- Inchikey
- GHGKPLPBPGYSOO-OAIXMFQVSA-N
- Inchi
- InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21?,23+,24+,25-,26+,27+,28+,29-/m1/s1
- Isomeric Smiles
- CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.9449
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,25-Sitost-Dienol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,25-Sitost-Dienol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,25-Sitost-dienol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,25-Sitost-dienol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,25-sitost-dienol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,25-sitost-dienol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
栝楼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUA LOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mongolian Snakegourd
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
24beta-ethylcholesta-5,25-dien-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
24beta-ethylcholesta-5,25-dien-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
62776-91-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
62776-91-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Clerosterol (Mixture of Diasteromers)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Clerosterol (Mixture of Diasteromers)
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
栝楼GUA LOUMongolian Snakegourd24beta-ethylcholesta-5,25-dien-3beta-ol62776-91-4Clerosterol (Mixture of Diasteromers)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010972
Tcmid
19964
Sym Map
SMIT21605
Pub Chem
13833123
Tcmbank
TCMBANKIN018167
Etcm Ingredient
5,25-Sitost-dienol
Itcmdb Generated
ITX-INGREDIENT-4FD51967C8DDITX-INGREDIENT-77B387E97982ITX-INGREDIENT-79E92B2F13D8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21?,23+,24+,25-,26+,27+,28+,29-/m1/s1
Mol Wt
412.7020000000003
Mol Log P
7.94490000000001
Version
v2
In Ch Ikey
GHGKPLPBPGYSOO-OAIXMFQVSA-N
Suppress
0
Tcm Name
栝楼
Tcm Name2
GUA LOU
Mol2 Path
/TCM_database/2007_3d_all/19980.mol2
Reference
2
Num Hdonors
1
Tcm Name En
Mongolian Snakegourd
Drug Likeness
0.439
Num Hacceptors
1
Isomeric Smiles
CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C
Herb Alias Names
Clerosterol (Mixture of Diasteromers)62776-91-424beta-ethylcholesta-5,25-dien-3beta-ol
Molecular Weight
412.370
Molecular Formula
C29H48O
Molecular Formula
C29H48O
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.837
Quantitative Estimate Of Drug Likeness（Qed）
0.439