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
- 10556
- Core Entity Id
- 14895
- Source Entity Count
- 1
- Preferred Name
- Amarasterone b
- Name En
- Pubchem Id
- 101297612
- Smiles Canonical
- CC(C)C(CCO)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
- Molecular Formula
- C29H48O7
- Molecular Weight
- 508.6960
- Inchikey
- ZAZAHHNLVSCQOT-BQBPTSSQSA-N
- Inchi
- InChI=1S/C29H48O7/c1-16(2)17(8-11-30)12-25(34)28(5,35)24-7-10-29(36)19-13-21(31)20-14-22(32)23(33)15-26(20,3)18(19)6-9-27(24,29)4/h13,16-18,20,22-25,30,32-36H,6-12,14-15H2,1-5H3/t17-,18+,20+,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1
- Isomeric Smiles
- CC(C)[C@H](CCO)C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3476
- Num H Donors
- 6
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amarasterone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amarasterone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amarasterone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
amarasterone b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015809
Tcmid
1015
Pub Chem
101297612
Tcmbank
TCMBANKIN015142
Etcm Ingredient
Amarasterone B
Itcmdb Generated
ITX-INGREDIENT-9CEF0AA1670E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H48O7/c1-16(2)17(8-11-30)12-25(34)28(5,35)24-7-10-29(36)19-13-21(31)20-14-22(32)23(33)15-26(20,3)18(19)6-9-27(24,29)4/h13,16-18,20,22-25,30,32-36H,6-12,14-15H2,1-5H3/t17-,18+,20+,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1
Mol Wt
508.6960000000002
Smiles
CC(C)C(CCO)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
Mol Log P
2.347600000000002
In Ch Ikey
ZAZAHHNLVSCQOT-BQBPTSSQSA-N
Num Hdonors
6
Drug Likeness
0.31
Num Hacceptors
7
Isomeric Smiles
CC(C)[C@H](CCO)C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
Canonical Smiles
CC(C)C(CCO)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
Molecular Weight
508.340
Molecular Weight
508.7 g/mol
Molecular Formula
C29H48O7
Molecular Formula
C29H48O7
Molecular Formula
C29H48O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.462
Quantitative Estimate Of Drug Likeness（Qed）
0.291