Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Reference: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18639
- Core Entity Id
- 23895
- Source Entity Count
- 1
- Preferred Name
- Nomilin
- Name En
- Pubchem Id
- 122173177
- Smiles Canonical
- CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C
- Molecular Formula
- C28H34O9
- Molecular Weight
- 514.5710
- Inchikey
- KPDOJFFZKAUIOE-WNGDLQANSA-N
- Inchi
- InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C
- Cas Id
- 1063-77-0
- Ob Score
- 13.3820
- Mol Logp
- 3.6902
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3300
- Polar Surface Area
- 122.0000
- Molecular Volume
- 344.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Esgoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Esgoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Esgoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Esgoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nomilin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nomilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nomilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
esgoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
esgoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
nomilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
nomilin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,3aS,4aR,4bR,6aR,11S,11aR,11bR,13aS)-1-(Furan-3-yl)-4b,7,7,11a,13a-pentamethyl-3,5,9-trioxohexadecahydrooxepino[4',3':3,4]benzo[1,2-f]oxireno[2,3-d]isochromen-11-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3aS,4aR,4bR,6aR,11S,11aR,11bR,13aS)-1-(Furan-3-yl)-4b,7,7,11a,13a-pentamethyl-3,5,9-trioxohexadecahydrooxepino[4',3':3,4]benzo[1,2-f]oxireno[2,3-d]isochromen-11-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(Acetyloxy)-1,2-dihydroobacunoic acid eta-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(Acetyloxy)-1,2-dihydroobacunoic acid eta-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(acetyloxy)-1,2-dihydroobacunoic acid e-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(acetyloxy)-1,2-dihydroobacunoic acid e-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1063-77-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
1063-77-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L2HUM
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L2HUM
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1Q6OA3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1Q6OA3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL500167
Role
alias
Source
TCMBank
Preferred
No
Name
DRM0753K4T
Role
alias
Source
itcmdb_public
Preferred
No
Name
DRM0753K4T
Role
alias
Source
HERB_v2
Preferred
No
Name
Nomilin (~85%)
Role
alias
Source
HERB_v2
Preferred
No
Name
Nomilin (~85%)
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-DRM0753K4T
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-DRM0753K4T
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC42803945
Role
alias
Source
TCMBank
Preferred
No
Name
nomilin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Esgoside(1S,3aS,4aR,4bR,6aR,11S,11aR,11bR,13aS)-1-(Furan-3-yl)-4b,7,7,11a,13a-pentamethyl-3,5,9-trioxohexadecahydrooxepino[4',3':3,4]benzo[1,2-f]oxireno[2,3-d]isochromen-11-yl acetate1-(Acetyloxy)-1,2-dihydroobacunoic acid eta-lactone1-(acetyloxy)-1,2-dihydroobacunoic acid e-lactone1063-77-0AC1L2HUMAC1Q6OA3CHEMBL500167DRM0753K4TNomilin (~85%)UNII-DRM0753K4TZINC42803945
Cross References
Trusted external identifiers retained for this final record.
Cas
1063-77-0
Herb
HBIN025807HBIN037208
Tcmid
1564623473
Tcmsp
MOL002661MOL010125
Sym Map
SMIT00301SMIT00512
Tcm Id
1335013351149811527518560185611856223423234244502
Pub Chem
1221731771231341613770649514615635832624046783795671077672320
Tcmbank
TCMBANKIN020378TCMBANKIN037350
Etcm Ingredient
esgosidenomilin
Itcmdb Generated
ITX-INGREDIENT-EFE1B305075EITX-INGREDIENT-F5CC65FB8DFD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1
Mol Wt
514.5710000000004
Cas Id
1063-77-0
Smiles
CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C
37 Flag
37
C Count
28
Mol Log P
3.690200000000003
N Count
0
O Count
9
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
KPDOJFFZKAUIOE-WNGDLQANSA-N
Ob Score
13.38196813.381968413.38217.7688777717.76887817.769
Suppress
0
Mol2 Path
/TCM_database/5.理气药(22-22)/陈皮/structure/nomilin.mol2
Num Hdonors
0
Num H Donors
0
Drug Likeness
0.33
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C
Molecule Weight
514.62
Num H Acceptors
8
Canonical Smiles
CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C
Molecular Weight
514.220
Molecular Volume
344
Molecular Weight
514.56
Molecule Formula
C28H34O9
Molecular Formula
C28H34O9
Molecular Formula
C28H34O9
Molecular Formula
C28H34O9
Num Rotatable Bonds
2
Num Rotatable Bonds
3
Molecular Polar Surface Area
122
Fda Maximum Daily Dose (Fdamdd)
0.2240.248
Quantitative Estimate Of Drug Likeness（Qed）
0.330