ITCMDBv1
IngredientID 21096

Macranthoidin b

C59H96O27

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 9Ingredient: 1Target: 2Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21096
Core Entity Id
26635
Source Entity Count
1
Preferred Name
Macranthoidin b
Name En
Pubchem Id
118705383
Smiles Canonical
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C(=O)O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H]) [C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)C2([H])[H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C5=C([H])C([H])([H])[C@]6([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@@](C([H])([H]) O[H])(C([H])([H])[H])[C@@]([H])(O[C@@]7([H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O9)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]( [H])(C([H])([H])[H])O8)[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O7)C([H])([H])C%10([H])[H])[C@@]6%10C([H])([H])[H])[C@@]15[H]
Molecular Formula
C59H96O27
Molecular Weight
1237.3900
Inchikey
VUEGHZSQVJADCO-LKMNSLIASA-N
Inchi
InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-50)22-78-48-42(72)39(69)36(66)28(19-60)80-48/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,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-,55-,56-,57+,58+,59-/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](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Cas Id
136849-88-2
Ob Score
2.2038
Mol Logp
-3.5720
Num H Donors
16
Num H Acceptors
27
Num Rotatable Bonds
14
Drug Likeness
0.0370
Polar Surface Area
433.0000
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Macranthoidin A_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hederagenin bisdesmosides; !hexaglycosides,3-o-[beta-d-glucopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranoside],28-o-[beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl] ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hederagenin bisdesmosides; !hexaglycosides,3-o-[beta-d-glucopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranoside],28-o-[beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl] ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macranthoidin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Macranthoidin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Macranthoidin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Macranthoidin A_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Macranthoidin A_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Macranthoidin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Macranthoidin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Macranthoidin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macranthoidin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Macranthoidin a_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macranthoidin a_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Macranthoidin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macranthoidin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hederagenin bisdesmosides; !hexaglycosides,3-o-[beta-d-glucopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranoside],28-o-[beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl] ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
macranthoidin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
灰毡毛忍冬; 金银花; 金银花(忍冬); 川续断
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUI ZHAN MAO REN DONG; JIN YIN HUA; CHUAN XU DUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeflower-like Honeysuckle; Japanese Honeysuckle; Himalayan Teasel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
136849-88-2
Role
alias
Source
HERB_v2
Preferred
No
Name
136849-88-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
136849-88-2
Role
alias
Source
TCMBank
Preferred
No
Name
140360-29-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
140360-29-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3-((O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-O-.BETA.-D-GLUCOPYRANOSYL-(1->3)-O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-.ALPHA.-L-ARABINOPYRANOSYL)OXY)-23-HYDROXY-OLEAN-12-EN-28-OIC ACID 6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL ESTER, (3.BETA.,4.ALPHA.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-((O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-O-.BETA.-D-GLUCOPYRANOSYL-(1->3)-O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-.ALPHA.-L-ARABINOPYRANOSYL)OXY)-23-HYDROXY-OLEAN-12-EN-28-OIC ACID 6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL ESTER, (3.BETA.,4.ALPHA.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-.BETA.-D-GLUCOPYRANOSYL-(1->3)-.ALPHA.-L-RHAMNOPYRANOSYL-(1->2)-.ALPHA.-L-ARABINOPYRANOSYLHEDERAGENIN 28-.BETA.-D-GLUCOPYRANOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-.BETA.-D-GLUCOPYRANOSYL-(1->3)-.ALPHA.-L-RHAMNOPYRANOSYL-(1->2)-.ALPHA.-L-ARABINOPYRANOSYLHEDERAGENIN 28-.BETA.-D-GLUCOPYRANOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-beta-D-Glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-3beta,23-dihydroxyolean-12-en-28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-beta-D-Glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-3beta,23-dihydroxyolean-12-en-28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-beta-D-Glucopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-3,23-dihydroxyolean-12-en-28-O-D-glucopyranosyl-(1-6)glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-beta-D-Glucopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-3,23-dihydroxyolean-12-en-28-O-D-glucopyranosyl-(1-6)glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
3-O-beta-D-Glucopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-3,23-dihydroxyolean-12-en-28-O-D-glucopyranosyl-(1-6)glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
92L57773OD
Role
alias
Source
HERB_v2
Preferred
No
Name
92L57773OD
Role
alias
Source
itcmdb_public
Preferred
No
Name
9S74S1AGHC
Role
alias
Source
itcmdb_public
Preferred
No
Name
9S74S1AGHC
Role
alias
Source
HERB_v2
Preferred
No
Name
Giganteaside J
Role
alias
Source
HERB_v2
Preferred
No
Name
Giganteaside J
Role
alias
Source
itcmdb_public
Preferred
No
Name
Giganteoside J
Role
alias
Source
itcmdb_public
Preferred
No
Name
Giganteoside J
Role
alias
Source
HERB_v2
Preferred
No
Name
Macranthoiside I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Macranthoiside I
Role
alias
Source
HERB_v2
Preferred
No
Name
N2410
Role
alias
Source
TCMBank
Preferred
No
Name
OLEAN-12-EN-28-OIC ACID, 3-((O-.BETA.-D-GLUCOPYRANOSYL-(1->3)-O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-.ALPHA.-L-ARABINOPYRANOSYL)OXY)-23-HYDROXY-, 6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL ESTER, (3.BETA.,4.ALPHA.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-
Role
alias
Source
TCMBank
Preferred
No
Name
Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl est
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl est
Role
alias
Source
TCMBank
Preferred
No
Name
Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl est
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 3-[(O-beta-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-alpha-L-arabinopyranosyl)oxy]-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-92L57773OD
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-92L57773OD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9S74S1AGHC
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9S74S1AGHC
Role
alias
Source
itcmdb_public
Preferred
No
Name
macranthoidin b
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Macranthoidin A_QtHederagenin bisdesmosides; !hexaglycosides,3-o-[beta-d-glucopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranoside],28-o-[beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl] esterMacranthoidin A灰毡毛忍冬; 金银花; 金银花(忍冬); 川续断HUI ZHAN MAO REN DONG; JIN YIN HUA; CHUAN XU DUANLargeflower-like Honeysuckle; Japanese Honeysuckle; Himalayan Teasel136849-88-2140360-29-83-((O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-O-.BETA.-D-GLUCOPYRANOSYL-(1->3)-O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-.ALPHA.-L-ARABINOPYRANOSYL)OXY)-23-HYDROXY-OLEAN-12-EN-28-OIC ACID 6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL ESTER, (3.BETA.,4.ALPHA.)-3-O-.BETA.-D-GLUCOPYRANOSYL-(1->3)-.ALPHA.-L-RHAMNOPYRANOSYL-(1->2)-.ALPHA.-L-ARABINOPYRANOSYLHEDERAGENIN 28-.BETA.-D-GLUCOPYRANOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSYL ESTER3-O-beta-D-Glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-3beta,23-dihydroxyolean-12-en-28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside3-O-beta-D-Glucopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-3,23-dihydroxyolean-12-en-28-O-D-glucopyranosyl-(1-6)glucopyranoside92L57773OD9S74S1AGHCGiganteaside JGiganteoside JMacranthoiside IN2410OLEAN-12-EN-28-OIC ACID, 3-((O-.BETA.-D-GLUCOPYRANOSYL-(1->3)-O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-.ALPHA.-L-ARABINOPYRANOSYL)OXY)-23-HYDROXY-, 6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL ESTER, (3.BETA.,4.ALPHA.)-Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl estOlean-12-en-28-oic acid, 3-[(O-beta-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-alpha-L-arabinopyranosyl)oxy]-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-UNII-92L57773ODUNII-9S74S1AGHC

Cross References

Trusted external identifiers retained for this final record.

Cas
136849-88-2
Herb
HBIN028889HBIN034103HBIN034104HBIN034105
Tcmid
1329113292
Tcmsp
MOL000745MOL000746MOL003041MOL003042MOL003855MOL009321
Sym Map
SMIT03276SMIT03277SMIT05182SMIT16391SMIT16392
Tcm Id
3828
Pub Chem
118705383118705384119025667131676210134715653145645021456450314615702814615709430866567130756774029749
Tcmbank
TCMBANKIN010579TCMBANKIN018074TCMBANKIN020773TCMBANKIN053422
Etcm Ingredient
Macranthoidin AMacranthoidin B
Itcmdb Generated
ITX-INGREDIENT-5F72D7A84BB5ITX-INGREDIENT-BADF5701ECECITX-INGREDIENT-CF4A19130DA5

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-50)22-78-48-42(72)39(69)36(66)28(19-60)80-48/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,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-,55-,56-,57+,58+,59-/m0/s1InChI=1S/C65H106O32/c1-25-36(71)51(95-55-48(83)44(79)50(31(21-68)91-55)94-54-46(81)42(77)39(74)30(20-67)90-54)49(84)57(88-25)96-52-37(72)28(70)22-86-58(52)93-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6)59(85)97-56-47(82)43(78)40(75)32(92-56)23-87-53-45(80)41(76)38(73)29(19-66)89-53/h8,25,27-58,66-84H,9-24H2,1-7H3/t25-,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-,58-,61-,62-,63+,64+,65-/m0/s1
Mol Wt
1237.3900000000011399.531000000002
Cas Id
136849-88-2
Smiles
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C(=O)O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H]) [C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)C2([H])[H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C5=C([H])C([H])([H])[C@]6([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@@](C([H])([H]) O[H])(C([H])([H])[H])[C@@]([H])(O[C@@]7([H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O9)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]( [H])(C([H])([H])[H])O8)[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O7)C([H])([H])C%10([H])[H])[C@@]6%10C([H])([H])[H])[C@@]15[H]CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Mol Log P
-3.571999999999993-5.747800000000002
Version
v1,v2
In Ch Ikey
RKINZCVTEPSBCI-ZBXZRPIVSA-NVUEGHZSQVJADCO-UGZFTLGKSA-N
Ob Score
2.203783872.2037842.2044.064.0603455956.6896.6891666.689166406
Suppress
01
Tcm Name
灰毡毛忍冬; 金银花; 金银花(忍冬); 川续断
Tcm Name2
HUI ZHAN MAO REN DONG; JIN YIN HUA; CHUAN XU DUAN
Mol2 Path
/TCM_database/2003_3d_all/5074.mol2
Reference
211, 263, 638
Num Hdonors
1619
Tcm Name En
Largeflower-like Honeysuckle; Japanese Honeysuckle; Himalayan Teasel
Drug Likeness
0.0370.045
Num Hacceptors
2732
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Molecule Weight
1235.581399.71911.26
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)OCC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Molecular Weight
1236.6101398.670
Molecular Weight
1399.52
Molecular Formula
C59H96O27C65H106O32
Molecular Formula
C60H98O26C65H106O32
Molecular Formula
C59H96O27C65H106O32
Num Rotatable Bonds
1417
Link Ingredient Id
3276.05182.0
Fda Maximum Daily Dose (Fdamdd)
0.0010.009
Quantitative Estimate Of Drug Likeness（Qed）
0.0370.045