Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 247
- Core Entity Id
- 2459
- Source Entity Count
- 1
- Preferred Name
- (22r)-22-hydroxycimigenol
- Name En
- Pubchem Id
- 5318167
- Smiles Canonical
- CC1C(C2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O)O
- Molecular Formula
- C30H48O6
- Molecular Weight
- 504.7080
- Inchikey
- UWWGZMSHJHKCOS-QQWGTDIKSA-N
- Inchi
- InChI=1S/C30H48O6/c1-15-19(32)20-22(25(4,5)34)36-30(35-20)21(15)26(6)12-13-29-14-28(29)11-10-18(31)24(2,3)16(28)8-9-17(29)27(26,7)23(30)33/h15-23,31-34H,8-14H2,1-7H3/t15-,16?,17?,18?,19?,20?,21?,22?,23-,26?,27?,28?,29?,30?/m1/s1
- Isomeric Smiles
- C[C@@H]1C(C2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6289
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(22R)-22-Hydroxycimigenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(22R)-22-Hydroxycimigenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(22r)-22-hydroxycimigenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(22r)-22-hydroxycimigenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(22r)-22-hydroxycimigenol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003758
Tcmid
9905
Sym Map
SMIT19729
Pub Chem
5318167
Tcmbank
TCMBANKIN034140
Etcm Ingredient
(22R)-22-Hydroxycimigenol
Itcmdb Generated
ITX-INGREDIENT-418B6C0EAEDDITX-INGREDIENT-863852411C15
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H48O6/c1-15-19(32)20-22(25(4,5)34)36-30(35-20)21(15)26(6)12-13-29-14-28(29)11-10-18(31)24(2,3)16(28)8-9-17(29)27(26,7)23(30)33/h15-23,31-34H,8-14H2,1-7H3/t15-,16?,17?,18?,19?,20?,21?,22?,23-,26?,27?,28?,29?,30?/m1/s1
Mol Wt
504.7080000000003
Smiles
CC1C(C2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O)O
Mol Log P
3.628900000000003
Version
v2
In Ch Ikey
UWWGZMSHJHKCOS-QQWGTDIKSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.435
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1C(C2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O)O
Canonical Smiles
CC1C(C2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O)O
Molecular Weight
504.350
Molecular Formula
C30H48O6
Molecular Formula
C30H48O6
Molecular Formula
C30H48O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.947
Quantitative Estimate Of Drug Likeness（Qed）
0.435