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
- 34850
- Core Entity Id
- 41923
- Source Entity Count
- 1
- Preferred Name
- Tenuifoliose d
- Name En
- Pubchem Id
- 171714256
- Smiles Canonical
- CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)O
- Molecular Formula
- C60H74O34
- Molecular Weight
- 1339.2180
- Inchikey
- MKMZAMAFLVJEHY-BQWARBPISA-N
- Inchi
- InChI=1S/C60H74O34/c1-26(64)81-23-37-43(72)51(89-56-47(76)45(74)41(70)34(20-61)84-56)49(78)58(86-37)90-52-50(88-40(69)18-13-29-11-16-32(67)33(19-29)80-3)38(24-82-27(2)65)87-59(92-57-48(77)46(75)42(71)35(21-62)85-57)53(52)94-60(25-83-39(68)17-12-28-9-14-31(66)15-10-28)54(44(73)36(22-63)93-60)91-55(79)30-7-5-4-6-8-30/h4-19,34-38,41-54,56-59,61-63,66-67,70-78H,20-25H2,1-3H3/b17-12-,18-13+
- Isomeric Smiles
- CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3(C(C(C(O3)CO)O)OC(=O)C4=CC=CC=C4)COC(=O)/C=C\C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)O
- Cas Id
- 139682-04-5
- Ob Score
- Mol Logp
- -4.9683
- Num H Donors
- 14
- Num H Acceptors
- 34
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.0210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tenuifoliose D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tenuifoliose D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tenuifoliose d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tenuifoliose d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CS-1050969
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-1050969
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12807
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12807
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CS-1050969HY-N12807
Cross References
Trusted external identifiers retained for this final record.
Cas
139682-04-5
Herb
HBIN045903
Npass
NPC14814
Tcmid
20927
Sym Map
SMIT27054
Tcm Id
593
Pub Chem
171714256
Tcmbank
TCMBANKIN043780
Etcm Ingredient
Tenuifoliose D
Itcmdb Generated
ITX-INGREDIENT-5B18096D32FAITX-INGREDIENT-5DCDC843252C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C60H74O34/c1-26(64)81-23-37-43(72)51(89-56-47(76)45(74)41(70)34(20-61)84-56)49(78)58(86-37)90-52-50(88-40(69)18-13-29-11-16-32(67)33(19-29)80-3)38(24-82-27(2)65)87-59(92-57-48(77)46(75)42(71)35(21-62)85-57)53(52)94-60(25-83-39(68)17-12-28-9-14-31(66)15-10-28)54(44(73)36(22-63)93-60)91-55(79)30-7-5-4-6-8-30/h4-19,34-38,41-54,56-59,61-63,66-67,70-78H,20-25H2,1-3H3/b17-12-,18-13+
Mol Wt
1339.218000000001
Cas Id
139682-04-5
Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)O
Mol Log P
-4.968299999999977
Version
v2
In Ch Ikey
MKMZAMAFLVJEHY-BQWARBPISA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/20943.mol2
Reference
660, 2184
Num Hdonors
14
Drug Likeness
0.021
Num Hacceptors
34
Isomeric Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3(C(C(C(O3)CO)O)OC(=O)C4=CC=CC=C4)COC(=O)/C=C\C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)O
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3(C(C(C(O3)CO)O)OC(=O)C4=CC=CC=C4)COC(=O)C=CC5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)O
Herb Alias Names
HY-N12807CS-1050969
Molecular Weight
1338.410
Molecular Weight
1339.21
Molecular Formula
C60H74O34
Molecular Formula
C60H74O34
Molecular Formula
C60H74O34
Num Rotatable Bonds
25
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.021