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
- 13731
- Core Entity Id
- 18432
- Source Entity Count
- 1
- Preferred Name
- Capsicosin
- Name En
- Pubchem Id
- 401299
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C57H94O29
- Molecular Weight
- 1243.3500
- Inchikey
- RZWGPDBWOSUYCQ-ITAKGEODSA-N
- Inchi
- InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3/t20?,21-,22-,23+,24-,25-,26+,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57+/m0/s1
- Isomeric Smiles
- C[C@H]1C2C(C[C@@H]3C2(CC[C@H]4[C@H]3CC[C@@H]5C4(C[C@H](C(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O[C@]11CCC(CO1)C
- Cas Id
- Ob Score
- Mol Logp
- -6.1144
- Num H Donors
- 17
- Num H Acceptors
- 29
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Capsicosin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Capsicosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Capsicosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Capsicosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
capsicosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL1970952
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1970952
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_039693
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_039693
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC714605
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC714605
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL1970952NCI60_039693NSC714605
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019695
Tcmid
3144
Sym Map
SMIT14571
Pub Chem
40129974029657
Tcmbank
TCMBANKIN020996
Etcm Ingredient
Capsicosin
Itcmdb Generated
ITX-INGREDIENT-21ABA3464584
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3/t20?,21-,22-,23+,24-,25-,26+,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57+/m0/s1
Mol Wt
1243.350000000001
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)C)OC1
Mol Log P
-6.114400000000002
Version
v1,v2
In Ch Ikey
RZWGPDBWOSUYCQ-ITAKGEODSA-N
Suppress
0
Num Hdonors
17
Drug Likeness
0.068
Num Hacceptors
29
Isomeric Smiles
C[C@H]1C2C(C[C@@H]3C2(CC[C@H]4[C@H]3CC[C@@H]5C4(C[C@H](C(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O[C@]11CCC(CO1)C
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)C)OC1
Herb Alias Names
CHEMBL1970952NSC714605NSC-714605NCI60_039693
Molecular Weight
1242.590
Molecular Weight
1243.3 g/mol
Molecule Formula
C63H106O35
Molecular Formula
C57H94O29
Molecular Formula
C57H94O29
Molecular Formula
C57H94O29
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.068