Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25397
- Core Entity Id
- 31423
- Source Entity Count
- 1
- Preferred Name
- Maesagenin a
- Name En
- Pubchem Id
- 10719817
- Smiles Canonical
- CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)C=O)O)C)C)(C)C)O)C)C
- Molecular Formula
- C30H48O5
- Molecular Weight
- 488.7090
- Inchikey
- JMXXZKJTESCMFN-ZNZQLMRISA-N
- Inchi
- InChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,16,18-24,32-35H,9-15H2,1-7H3/t18-,19?,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)C=O)O)C)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.2603
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maesagenin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Maesagenin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Maesagenin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maesagenin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
maesagenin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034179
Npass
NPC211694
Tcmid
13342
Sym Map
SMIT16406
Pub Chem
10719817
Tcmbank
TCMBANKIN005181
Etcm Ingredient
Maesagenin A
Itcmdb Generated
ITX-INGREDIENT-6CC9E3C84F3C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,16,18-24,32-35H,9-15H2,1-7H3/t18-,19?,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
Mol Wt
488.7090000000002
Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)C=O)O)C)C)(C)C)O)C)C
Mol Log P
4.260300000000005
Version
v1,v2
In Ch Ikey
JMXXZKJTESCMFN-ZNZQLMRISA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.327
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)C=O)O)C)C)(C)C)O
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)C=O)O)C)C)(C)C)O)C)C
Molecular Weight
486.370
Molecular Formula
C31H50O4
Molecular Formula
C30H48O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.989
Quantitative Estimate Of Drug Likeness（Qed）
0.336