Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37450
- Core Entity Id
- 56263
- Source Entity Count
- 1
- Preferred Name
- 10-dehydrohecogenin
- Name En
- Pubchem Id
- 5316452
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(C=CC5=C6CCC(CC6CCC45)O)C)C)OC1
- Molecular Formula
- C26H38O3
- Molecular Weight
- 398.5870
- Inchikey
- UZZLERCBIMSHIT-SOUZBSRVSA-N
- Inchi
- InChI=1S/C26H38O3/c1-15-8-11-26(28-14-15)16(2)24-23(29-26)13-22-21-6-4-17-12-18(27)5-7-19(17)20(21)9-10-25(22,24)3/h9-10,15-18,21-24,27H,4-8,11-14H2,1-3H3/t15-,16?,17?,18+,21?,22?,23?,24?,25+,26?/m1/s1
- Isomeric Smiles
- C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(C=CC5=C6CC[C@@H](CC6CCC45)O)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 5.2439
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-Dehydrohecogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-dehydrohecogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-dehydrohecogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-dehydrohecogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000103
Npass
NPC205050
Tcmid
25946
Pub Chem
5316452
Tcmbank
TCMBANKIN028343
Etcm Ingredient
10-Dehydrohecogenin
Itcmdb Generated
ITX-INGREDIENT-54CED2FEE1DE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H38O3/c1-15-8-11-26(28-14-15)16(2)24-23(29-26)13-22-21-6-4-17-12-18(27)5-7-19(17)20(21)9-10-25(22,24)3/h9-10,15-18,21-24,27H,4-8,11-14H2,1-3H3/t15-,16?,17?,18+,21?,22?,23?,24?,25+,26?/m1/s1
Mol Wt
398.5870000000002
Smiles
CC1CCC2(C(C3C(O2)CC4C3(C=CC5=C6CCC(CC6CCC45)O)C)C)OC1
Mol Log P
5.243900000000006
In Ch Ikey
UZZLERCBIMSHIT-SOUZBSRVSA-N
Num Hdonors
1
Drug Likeness
0.606
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(C=CC5=C6CC[C@@H](CC6CCC45)O)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(C=CC5=C6CCC(CC6CCC45)O)C)C)OC1
Molecular Weight
398.280
Molecular Formula
C26H38O3
Molecular Formula
C26H38O3
Molecular Formula
C26H38O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.970
Quantitative Estimate Of Drug Likeness（Qed）
0.606