Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29518
- Core Entity Id
- 35992
- Source Entity Count
- 1
- Preferred Name
- Perusitin
- Name En
- Pubchem Id
- 11968835
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C(=O)O)O)OC)O
- Molecular Formula
- C30H44O10
- Molecular Weight
- 564.6720
- Inchikey
- XLAOCDXNBCBTFH-KIOXYVSZSA-N
- Inchi
- InChI=1S/C30H44O10/c1-15-23(32)25(37-3)24(33)26(39-15)40-18-6-10-29(27(34)35)17(13-18)4-5-21-20(29)7-9-28(2)19(8-11-30(21,28)36)16-12-22(31)38-14-16/h12,15,17-21,23-26,32-33,36H,4-11,13-14H2,1-3H3,(H,34,35)/t15-,17?,18?,19?,20?,21?,23+,24-,25+,26-,28?,29?,30?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C(=O)O)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1749
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Perusitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Perusitin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Perusitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Perusitin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
perusitin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039330
Npass
NPC177796
Tcmid
16982
Sym Map
SMIT26071
Tcm Id
1934
Pub Chem
11968835
Tcmbank
TCMBANKIN034150
Etcm Ingredient
Perusitin
Itcmdb Generated
ITX-INGREDIENT-14D3D632F3F8ITX-INGREDIENT-FE8714652130
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H44O10/c1-15-23(32)25(37-3)24(33)26(39-15)40-18-6-10-29(27(34)35)17(13-18)4-5-21-20(29)7-9-28(2)19(8-11-30(21,28)36)16-12-22(31)38-14-16/h12,15,17-21,23-26,32-33,36H,4-11,13-14H2,1-3H3,(H,34,35)/t15-,17?,18?,19?,20?,21?,23+,24-,25+,26-,28?,29?,30?/m0/s1
Mol Wt
564.6720000000005
Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C(=O)O)O)OC)O
Mol Log P
2.1749
Version
v2
In Ch Ikey
XLAOCDXNBCBTFH-KIOXYVSZSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.289
Num Hacceptors
9
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C(=O)O)O)OC)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C(=O)O)O)OC)O
Molecular Weight
564.290
Molecular Weight
0
Molecular Formula
C30H44O10
Molecular Formula
C30H44O10
Molecular Formula
C30H44O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.927
Quantitative Estimate Of Drug Likeness（Qed）
0.336