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
- 26686
- Core Entity Id
- 32851
- Source Entity Count
- 1
- Preferred Name
- Morusimicacid b
- Name En
- Pubchem Id
- 11023984
- Smiles Canonical
- CC(C1CCC(N1)CCCCCCCCCC(CC(=O)O)O)O
- Molecular Formula
- C18H35NO4
- Molecular Weight
- 329.4810
- Inchikey
- VYEFYAVFLNSXSK-NXOAAHMSSA-N
- Inchi
- InChI=1S/C18H35NO4/c1-14(20)17-12-11-15(19-17)9-7-5-3-2-4-6-8-10-16(21)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)/t14-,15-,16+,17-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@@H]1CC[C@@H](N1)CCCCCCCCC[C@H](CC(=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8343
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3900
- Polar Surface Area
- 90.0000
- Molecular Volume
- 243.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Morusimic acid B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Morusimicacid B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Morusimicacid b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Morusimicacid b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
morusimicacid b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R)-3-hydroxy-12-{(1S,4S)-4-[(1S)-1-hydroxyethyl]-pyrrolidin-1-yl}-dodecanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Morusimic acid B(3R)-3-hydroxy-12-{(1S,4S)-4-[(1S)-1-hydroxyethyl]-pyrrolidin-1-yl}-dodecanoic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035786
Npass
NPC60123
Tcmid
14982
Sym Map
SMIT25502
Pub Chem
11023984
Tcmbank
TCMBANKIN004567TCMBANKIN033695
Etcm Ingredient
Morusimic acid B(3R)-3-hydroxy-12-{(1S,4S)-4-[(1S)-1-hydroxyethyl]-pyrrolidin-1-yl}-dodecanoic acid
Itcmdb Generated
ITX-INGREDIENT-0763A0E6D97DITX-INGREDIENT-AC4F0526F89EITX-INGREDIENT-2413984D8EB8ITX-INGREDIENT-370EFD24863C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C18H35NO4/c1-14(20)17-12-11-15(19-17)9-7-5-3-2-4-6-8-10-16(21)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)/t14-,15-,16+,17-/m0/s1
Mol Wt
329.4809999999999
Smiles
CC(C1CCC(N1)CCCCCCCCCC(CC(=O)O)O)O
37 Flag
37
C Count
18
Mol Log P
2.834300000000002
N Count
1
O Count
4
P Count
0
S Count
0
Version
v2
In Ch Ikey
VYEFYAVFLNSXSK-NXOAAHMSSA-N
Suppress
0
Tcm Name
桑椹
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/桑椹/structure/(3R)-3-hydroxy-12-{(1S,4S)-4-[(1S)-1-hydroxyethyl]-pyrrolidin-1-yl}-dodecanoic acid.mol2
Num Hdonors
4
Tcm Name En
Morus alba
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Num H Donors
4
Drug Likeness
0.39
Num Hacceptors
4
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Isomeric Smiles
C[C@@H]([C@@H]1CC[C@@H](N1)CCCCCCCCC[C@H](CC(=O)O)O)O
Num H Acceptors
5
Canonical Smiles
CC(C1CCC(N1)CCCCCCCCCC(CC(=O)O)O)O
Molecular Weight
329.260
Molecular Volume
243
Molecular Weight
329.5 g/mol
Molecular Formula
C18H35NO4
Molecular Formula
C18H35NO4
Molecular Formula
C18H35NO4
Num Rotatable Bonds
13
Num Rotatable Bonds
13
Molecular Polar Surface Area
90
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.390