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
- 15026
- Core Entity Id
- 19867
- Source Entity Count
- 1
- Preferred Name
- Collettinside ii
- Name En
- Pubchem Id
- 10485052
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C39H62O12
- Molecular Weight
- 722.9130
- Inchikey
- ZUMDKMTZYHACBK-XFQTZDNMSA-N
- Inchi
- InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)31(43)34(27(16-40)49-36)50-35-32(44)30(42)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23?,24?,25?,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 2.3899
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Collettinside II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Collettinside ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Collettinside ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
collettinside ii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021277
Npass
NPC36514
Tcmid
3923
Pub Chem
10485052
Tcmbank
TCMBANKIN025964
Etcm Ingredient
Collettinside II
Itcmdb Generated
ITX-INGREDIENT-BAEC08A053AE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)31(43)34(27(16-40)49-36)50-35-32(44)30(42)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23?,24?,25?,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1
Mol Wt
722.9130000000005
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C)OC1
Mol Log P
2.389900000000002
In Ch Ikey
ZUMDKMTZYHACBK-XFQTZDNMSA-N
Num Hdonors
6
Drug Likeness
0.229
Num Hacceptors
12
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C)OC1
Molecular Weight
722.420
Molecular Formula
C39H62O12
Molecular Formula
C39H62O12
Molecular Formula
C39H62O12
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.192
Quantitative Estimate Of Drug Likeness（Qed）
0.229