Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1124
- Core Entity Id
- 4442
- Source Entity Count
- 1
- Preferred Name
- 25(r)-3-oxo-24-methylenecycloartan-26-ol
- Name En
- Pubchem Id
- 10623623
- Smiles Canonical
- CC(CCC(=C)C(C)CO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
- Molecular Formula
- C31H50O2
- Molecular Weight
- 454.7390
- Inchikey
- OKILVWSNJYSCMZ-IUNBOQICSA-N
- Inchi
- InChI=1S/C31H50O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-25,32H,1,8-19H2,2-7H3/t21-,22?,23-,24+,25+,28-,29+,30-,31+/m1/s1
- Isomeric Smiles
- C[C@H](CCC(=C)C(C)CO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.5955
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
25(R)-3-Oxo-24-methylenecycloartan-26-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
25(R)-3-Oxo-24-methylenecycloartan-26-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
25(r)-3-oxo-24-methylenecycloartan-26-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
25(r)-3-oxo-24-methylenecycloartan-26-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
杧果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MANG GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mango
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
杧果MANG GUOMango
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004740
Npass
NPC122422
Tcmid
16370
Pub Chem
10623623
Tcmbank
TCMBANKIN037103
Etcm Ingredient
25(R)-3-Oxo-24-methylenecycloartan-26-ol
Itcmdb Generated
ITX-INGREDIENT-CE014726A08A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H50O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-25,32H,1,8-19H2,2-7H3/t21-,22?,23-,24+,25+,28-,29+,30-,31+/m1/s1
Mol Wt
454.7390000000004
Mol Log P
7.595500000000009
In Ch Ikey
OKILVWSNJYSCMZ-IUNBOQICSA-N
Tcm Name
杧果
Tcm Name2
MANG GUO
Mol2 Path
/TCM_database/2007_3d_all/16381.mol2
Reference
1868
Num Hdonors
1
Tcm Name En
Mango
Drug Likeness
0.42
Num Hacceptors
2
Isomeric Smiles
C[C@H](CCC(=C)C(C)CO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C
Canonical Smiles
CC(CCC(=C)C(C)CO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
Molecular Weight
454.380
Molecular Formula
C31H50O2
Molecular Formula
C31H50O2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.846
Quantitative Estimate Of Drug Likeness（Qed）
0.420