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
- 24481
- Core Entity Id
- 30400
- Source Entity Count
- 1
- Preferred Name
- Leueantine d
- Name En
- Pubchem Id
- 101235459
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)O)OC)COC
- Molecular Formula
- C33H45NO7
- Molecular Weight
- 567.7230
- Inchikey
- KGCMWLBLWOQEPL-ALVJYROXSA-N
- Inchi
- InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(40-4)33-21-15-20-22(39-3)16-32(37,26(30(33)34)27(36)29(31)33)25(21)28(20)41-24(35)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,36-37H,5,13-18H2,1-4H3/b12-11+/t20-,21-,22+,23+,25-,26+,27+,28+,29-,30-,31+,32-,33+/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)/C=C/C7=CC=CC=C7)OC)O)O)OC)COC
- Cas Id
- Ob Score
- Mol Logp
- 2.7663
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leueantine D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leueantine d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leueantine d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
leueantine d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033024
Npass
NPC136520
Tcmid
12725
Pub Chem
101235459
Tcmbank
TCMBANKIN049769
Etcm Ingredient
Leueantine D
Itcmdb Generated
ITX-INGREDIENT-2D60DC205339
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(40-4)33-21-15-20-22(39-3)16-32(37,26(30(33)34)27(36)29(31)33)25(21)28(20)41-24(35)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,36-37H,5,13-18H2,1-4H3/b12-11+/t20-,21-,22+,23+,25-,26+,27+,28+,29-,30-,31+,32-,33+/m1/s1
Mol Wt
567.7230000000002
Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)O)OC)COC
Mol Log P
2.766300000000001
In Ch Ikey
KGCMWLBLWOQEPL-ALVJYROXSA-N
Mol2 Path
/TCM_database/2007_3d_all/12731.mol2
Reference
4678
Num Hdonors
2
Drug Likeness
0.366
Num Hacceptors
8
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)/C=C/C7=CC=CC=C7)OC)O)O)OC)COC
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)O)OC)COC
Molecular Weight
567.320
Molecular Weight
567.7 g/mol
Molecular Formula
C33H45NO7
Molecular Formula
C33H45NO7
Molecular Formula
C33H45NO7
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.208
Quantitative Estimate Of Drug Likeness（Qed）
0.366