Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Reference: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5838
- Core Entity Id
- 9676
- Source Entity Count
- 1
- Preferred Name
- Raddeanin a
- Name En
- Pubchem Id
- 13878127
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O
- Molecular Formula
- C35H56O7
- Molecular Weight
- 588.8260
- Inchikey
- HZLWUYJLOIAQFC-HRDZKRTASA-N
- Inchi
- InChI=1S/C35H56O7/c1-30(2)14-16-35(29(39)40)17-15-33(6)20(21(35)18-30)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-34(24,33)7)42-28-27(38)26(37)22(36)19-41-28/h8,21-28,36-38H,9-19H2,1-7H3,(H,39,40)/t21-,22-,23-,24+,25-,26-,27+,28-,32-,33+,34+,35-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](CO[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O
- Cas Id
- 89412-79-3
- Ob Score
- 15.5296
- Mol Logp
- 2.3729
- Num H Donors
- 4
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4As,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-2,2,6A,6B,9,9,12A-Heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Raddeanin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4As,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-2,2,6A,6B,9,9,12A-Heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4as,6ar,6as,6br,8ar,10s,12ar,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4as,6ar,6as,6br,8ar,10s,12ar,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oleanolic acid 3-glycosides; !triglycosides,3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopyranoside]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oleanolic acid 3-glycosides; !triglycosides,3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopyranoside]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Raddeanin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Raddeanin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Raddeanin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
oleanolic acid 3-glycosides; !triglycosides,3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopyranoside]
Role
preferred
Source
TCMBank
Preferred
Yes
Name
raddeanin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
89412-79-3
Role
alias
Source
HERB_v2
Preferred
No
Name
89412-79-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anemodeanin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Anemodeanin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL444982
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL444982
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isolate from Anemone raddeana regel
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isolate from Anemone raddeana regel
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 382873
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 382873
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleanolic acid 3-O-alpha-rhamnopyranosyl(1-2)-beta-glucopyranosyl(1-2)-alpha-arabinopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleanolic acid 3-O-alpha-rhamnopyranosyl(1-2)-beta-glucopyranosyl(1-2)-alpha-arabinopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
RADDEANIN(ANEMODEANIN) A
Role
alias
Source
HERB_v2
Preferred
No
Name
RADDEANIN(ANEMODEANIN) A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Raddeanin-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Raddeanin-A
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3007303
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3007303
Role
alias
Source
HERB_v2
Preferred
No
Name
raddeanin a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4As,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-2,2,6A,6B,9,9,12A-Heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic AcidOleanolic acid 3-glycosides; !triglycosides,3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopyranoside](4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid89412-79-3Anemodeanin ACHEMBL444982Isolate from Anemone raddeana regelNSC 382873Olean-12-en-28-oic acid, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, (3beta)-Oleanolic acid 3-O-alpha-rhamnopyranosyl(1-2)-beta-glucopyranosyl(1-2)-alpha-arabinopyranosideRADDEANIN(ANEMODEANIN) ARaddeanin-ASCHEMBL3007303
Cross References
Trusted external identifiers retained for this final record.
Cas
89412-79-3
Herb
HBIN010240HBIN037964HBIN041893
Npass
NPC283849
Tcmid
18501
Tcmsp
MOL000543MOL000544
Sym Map
SMIT03114SMIT03115
Tcm Id
2118
Pub Chem
13878127174742
Tcmbank
TCMBANKIN004532TCMBANKIN024305TCMBANKIN036794
Etcm Ingredient
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-657794CDBDD3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C35H56O7/c1-30(2)14-16-35(29(39)40)17-15-33(6)20(21(35)18-30)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-34(24,33)7)42-28-27(38)26(37)22(36)19-41-28/h8,21-28,36-38H,9-19H2,1-7H3,(H,39,40)/t21-,22-,23-,24+,25-,26-,27+,28-,32-,33+,34+,35-/m0/s1InChI=1S/C47H76O16/c1-22-30(50)33(53)35(55)38(59-22)62-37-34(54)32(52)26(20-48)60-40(37)63-36-31(51)25(49)21-58-39(36)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1
Mol Wt
588.8260000000005897.1090000000004
Cas Id
89412-79-3
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O
Mol Log P
2.3729000000000075.696900000000007
Version
v1,v2
In Ch Ikey
HZLWUYJLOIAQFC-HRDZKRTASA-NVQQGPFFHGWNIGX-PPCHTBMASA-N
Ob Score
15.5295915.5295903615.533.6648989113.6648993.665
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/18516.mol2
Reference
660, 5508
Num Hdonors
49
Drug Likeness
0.1250.247
Num Hacceptors
156
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](CO[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O)O)OC[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O
Molecule Weight
588.91897.23
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)CCC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O
Herb Alias Names
CHEMBL444982SCHEMBL3007303
Molecular Weight
588.400
Molecular Weight
897.1
Molecular Formula
C35H56O7
Molecular Formula
C47H76O16
Molecular Formula
C35H56O7C47H76O16
Num Rotatable Bonds
38
Fda Maximum Daily Dose (Fdamdd)
0.445
Quantitative Estimate Of Drug Likeness（Qed）
0.247