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
- 13934
- Core Entity Id
- 18657
- Source Entity Count
- 1
- Preferred Name
- Caudaside a
- Name En
- Pubchem Id
- 11968341
- Smiles Canonical
- CC1COC2(CC3CC4C5CC=C6CC(CC(C6(C5CCC4(C3C2C)C)C)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C(C1O)O
- Molecular Formula
- C44H70O17
- Molecular Weight
- 871.0270
- Inchikey
- NUNLNVBZEDMLNN-MQMSLHQRSA-N
- Inchi
- InChI=1S/C44H70O17/c1-17-14-57-44(38(54)30(17)48)13-20-10-25-23-7-6-21-11-22(45)12-28(43(21,5)24(23)8-9-42(25,4)29(20)18(44)2)59-41-37(61-40-35(53)33(51)31(49)19(3)58-40)36(27(47)16-56-41)60-39-34(52)32(50)26(46)15-55-39/h6,17-20,22-41,45-54H,7-16H2,1-5H3/t17-,18?,19-,20?,22?,23?,24?,25?,26+,27+,28?,29?,30+,31+,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42?,43?,44?/m0/s1
- Isomeric Smiles
- C[C@H]1COC2(CC3CC4C5CC=C6CC(CC(C6(C5CCC4(C3C2C)C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)[C@@H]([C@@H]1O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.9317
- Num H Donors
- 10
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caudaside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caudaside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caudaside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caudaside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019966
Npass
NPC192812
Tcmid
3328
Pub Chem
11968341
Tcmbank
TCMBANKIN022715
Etcm Ingredient
Caudaside A
Itcmdb Generated
ITX-INGREDIENT-759E2B2BFE53
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H70O17/c1-17-14-57-44(38(54)30(17)48)13-20-10-25-23-7-6-21-11-22(45)12-28(43(21,5)24(23)8-9-42(25,4)29(20)18(44)2)59-41-37(61-40-35(53)33(51)31(49)19(3)58-40)36(27(47)16-56-41)60-39-34(52)32(50)26(46)15-55-39/h6,17-20,22-41,45-54H,7-16H2,1-5H3/t17-,18?,19-,20?,22?,23?,24?,25?,26+,27+,28?,29?,30+,31+,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42?,43?,44?/m0/s1
Mol Wt
871.027000000001
Smiles
CC1COC2(CC3CC4C5CC=C6CC(CC(C6(C5CCC4(C3C2C)C)C)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C(C1O)O
Mol Log P
-0.9316999999999924
In Ch Ikey
NUNLNVBZEDMLNN-MQMSLHQRSA-N
Num Hdonors
10
Drug Likeness
0.145
Num Hacceptors
17
Isomeric Smiles
C[C@H]1COC2(CC3CC4C5CC=C6CC(CC(C6(C5CCC4(C3C2C)C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)[C@@H]([C@@H]1O)O
Canonical Smiles
CC1COC2(CC3CC4C5CC=C6CC(CC(C6(C5CCC4(C3C2C)C)C)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C(C1O)O
Molecular Weight
870.460
Molecular Formula
C44H70O17
Molecular Formula
C44H70O17
Molecular Formula
C44H70O17
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.889
Quantitative Estimate Of Drug Likeness（Qed）
0.145