Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5254
- Core Entity Id
- 9028
- Source Entity Count
- 1
- Preferred Name
- (3r,6r,7e)-3-hydroxy-4,7-megastignadien-9-one
- Name En
- Pubchem Id
- 11399336
- Smiles Canonical
- CCC1C(N(CC(C(=NOC=C)C(CC(C(C(C(C(C(=O)O1)C)O)C)OC2C(C(CC(O2)C)NC)O)(C)OC)C)C)C)C
- Molecular Formula
- C32H59N3O8
- Molecular Weight
- 613.8370
- Inchikey
- JCGPBCSTSYKRAJ-AZIMQPSBSA-N
- Inchi
- InChI=1S/C32H59N3O8/c1-13-25-23(8)35(11)17-19(4)26(34-40-14-2)18(3)16-32(9,39-12)29(21(6)27(36)22(7)30(38)42-25)43-31-28(37)24(33-10)15-20(5)41-31/h14,18-25,27-29,31,33,36-37H,2,13,15-17H2,1,3-12H3/b34-26+/t18-,19?,20-,21+,22-,23?,24+,25?,27?,28-,29-,31+,32+/m1/s1
- Isomeric Smiles
- CCC1C(N(CC(/C(=N/OC=C)/[C@@H](C[C@]([C@@H]([C@H](C([C@H](C(=O)O1)C)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)NC)O)(C)OC)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3277
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R, 6R, 7E)-3-hydroxy-4,7-megastignadien-9-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3r,6r,7e)-3-hydroxy-4,7-megastignadien-9-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3r,6r,7e)-3-hydroxy-4,7-megastignadien-9-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(3R, 6R, 7E)-3-hydroxy-4,7-megastignadien-9-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009559
Tcmid
41391
Pub Chem
11399336
Tcmbank
TCMBANKIN016034
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H59N3O8/c1-13-25-23(8)35(11)17-19(4)26(34-40-14-2)18(3)16-32(9,39-12)29(21(6)27(36)22(7)30(38)42-25)43-31-28(37)24(33-10)15-20(5)41-31/h14,18-25,27-29,31,33,36-37H,2,13,15-17H2,1,3-12H3/b34-26+/t18-,19?,20-,21+,22-,23?,24+,25?,27?,28-,29-,31+,32+/m1/s1
Mol Wt
613.8370000000001
Smiles
CCC1C(N(CC(C(=NOC=C)C(CC(C(C(C(C(C(=O)O1)C)O)C)OC2C(C(CC(O2)C)NC)O)(C)OC)C)C)C)C
Mol Log P
3.327700000000004
In Ch Ikey
JCGPBCSTSYKRAJ-AZIMQPSBSA-N
Num Hdonors
3
Drug Likeness
0.223
Num Hacceptors
11
Isomeric Smiles
CCC1C(N(CC(/C(=N/OC=C)/[C@@H](C[C@]([C@@H]([C@H](C([C@H](C(=O)O1)C)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)NC)O)(C)OC)C)C)C)C
Canonical Smiles
CCC1C(N(CC(C(=NOC=C)C(CC(C(C(C(C(C(=O)O1)C)O)C)OC2C(C(CC(O2)C)NC)O)(C)OC)C)C)C)C
Molecular Formula
C32H59N3O8
Molecular Formula
C32H59N3O8
Num Rotatable Bonds
7